3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
1.6712 -4.3411 0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 -2.3027 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 1.1636 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 1.0080 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5436 1.7314 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1333 0.4036 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 1.8556 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3911 0.2035 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 2.4544 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5686 -0.3770 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1020 2.5434 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4585 -0.3998 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5826 1.1249 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 1.9570 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0780 -0.9433 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7675 -0.6243 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 -2.4678 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 -2.9895 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9620 1.8242 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 0.1880 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2542 1.9854 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7225 0.3639 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3222 1.0797 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8099 2.7157 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 -0.5637 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3754 1.0542 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4708 2.4894 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 0.8679 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6876 1.1657 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1500 -0.4622 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 1.8717 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6138 3.4694 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 0.3107 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2720 -1.3218 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 3.1198 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 -0.8374 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1962 -0.7574 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6195 1.3551 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 1.4651 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3307 -0.6075 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 -0.5140 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0875 2.0770 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1063 0.3067 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5992 -1.0368 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5208 -1.3363 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2524 -2.9201 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7560 -2.8018 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8021 -4.6826 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 48 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(Z)-hexadec-6-enoic acid
4.2 InChI
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10-
4.3 InChIKey
NNNVXFKZMRGJPM-KHPPLWFESA-N
4.4 Canonical SMILES
CCCCCCCCCC=CCCCCC(=O)O
4.5 Isomeric SMILES
CCCCCCCCC/C=C\CCCCC(=O)O
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)
