3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
10.1241 0.5848 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1064 -1.4481 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1195 -0.2874 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4298 0.5053 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1658 0.5418 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6782 -0.3787 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4389 -0.3066 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9533 0.4591 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 0.5744 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2026 -0.4221 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9651 -0.2737 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5119 0.3676 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2500 0.5587 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7984 -0.4600 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -0.2885 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0710 0.3862 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7740 0.5907 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3138 -0.4740 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0388 -0.2298 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 -0.8860 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1233 -1.0023 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 1.1969 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4431 1.1210 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 1.1666 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 1.2253 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6991 -0.9505 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6335 -1.1034 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4398 -0.9449 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 -0.9697 -0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9894 1.1994 -0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9405 1.0129 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6778 1.2252 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6929 1.2252 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1712 -1.1544 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1985 -0.9928 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9787 -0.9184 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 -0.9379 -0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5167 0.9342 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5255 1.1107 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2591 1.2342 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2433 1.1918 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8128 -1.1799 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7826 -1.0459 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5333 -0.9254 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5279 -0.9607 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0426 1.1374 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1284 0.9254 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7710 1.2611 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7877 1.1910 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3868 -1.2205 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2998 -0.9972 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2130 0.1490 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9634 0.0776 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 53 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
heptadecanoic acid
4.2 InChI
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
4.3 InChIKey
KEMQGTRYUADPNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCCC(=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)
