3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
4.6922 0.1180 -0.8798 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6927 -0.2900 1.1236 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 2.6532 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1642 2.6439 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 2.1382 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 -2.9987 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -2.4391 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 -2.2589 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 3.2005 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0388 2.1544 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 -3.2475 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 -2.8515 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 3.2229 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2806 1.2319 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6239 -2.7284 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0409 -2.1032 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 3.7481 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 -0.1789 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8631 -1.3284 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1121 -0.6866 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 2.0294 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 3.6718 0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 3.2441 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 1.6192 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5797 2.7717 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3376 1.1278 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -4.0488 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 -2.9988 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 -2.4212 -1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1605 -1.3981 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4467 -2.2359 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -1.2158 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5824 4.2167 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8751 2.5868 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2998 3.1804 -0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7217 1.8760 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1731 -4.2970 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 -3.2249 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8926 -3.8965 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9142 -2.8627 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5486 2.2121 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2678 3.8538 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6530 1.5235 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3192 1.3544 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 -3.3561 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 -2.8257 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 -2.0926 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 -2.6071 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 4.7699 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2918 3.7559 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 3.1172 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7445 1.0489 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 52 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 19 3 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
octadec-9-ynoic acid
4.2 InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-8,11-17H2,1H3,(H,19,20)
4.3 InChIKey
RGTIBVZDHOMOKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC#CCCCCCCCC(=O)O
4.5 Isomeric SMILES
-
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)
