3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
80 79 0 0 0 0 0 0 0999 V2000
-0.8176 -1.2475 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2258 -1.0435 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 -0.0574 -2.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -0.9496 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0233 -2.6710 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0252 -0.9965 2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4664 -1.1048 -2.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 -1.5075 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4572 -0.2413 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 -0.6808 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -2.6111 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 1.2316 2.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8697 -2.7052 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6287 2.0692 1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3208 -2.7906 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9246 -0.0923 2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5737 -1.3481 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 3.1989 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 -2.0392 -3.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4090 -2.9231 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 -2.2474 1.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 1.9689 3.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 -0.7907 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 4.0024 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3713 0.3645 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 4.2705 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 1.3277 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 0.7758 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 3.7532 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 5.0847 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 -0.5416 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 -0.9595 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9790 -1.7227 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7022 -0.0544 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 0.9976 -2.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 -0.2263 -3.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8079 -0.7451 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -1.9970 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 -2.9998 -0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -3.3814 -1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6050 -2.0033 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 -0.7196 3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3156 0.4052 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4932 0.3182 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 -3.4160 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7530 -3.1250 2.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 2.4886 2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 1.4230 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 -3.0305 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1593 -0.5798 1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -1.4850 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0030 -0.6696 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 2.7609 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 3.8937 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8386 -3.0518 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 -1.7543 -4.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -2.0752 -4.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3759 -3.2964 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3983 -3.0086 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0663 -3.5980 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3013 -2.9682 2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3959 -2.2342 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5319 -1.2539 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 2.5133 3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 1.3384 3.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 2.6943 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4864 -1.4027 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 4.4181 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5629 1.5023 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 2.2875 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 0.9841 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2665 1.7400 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 0.8735 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4092 0.0505 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1305 2.7981 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 3.6298 -1.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2333 4.4597 -2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4231 5.9741 -1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 5.4189 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4040 4.4901 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 33 1 0 0 0 0
2 34 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 10 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 16 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 9 2 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 43 1 0 0 0 0
10 44 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
17 23 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 24 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
23 25 2 0 0 0 0
23 67 1 0 0 0 0
24 26 2 0 0 0 0
24 68 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
4.2 InChI
InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
4.3 InChIKey
YYGNTYWPHWGJRM-AAJYLUCBSA-N
4.4 Canonical SMILES
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
4.5 Isomeric SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
