3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
-7.7690 1.6710 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5706 1.0434 -1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2837 -0.8716 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9423 -0.0400 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 -0.2214 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2623 -0.6247 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8383 -0.9935 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5327 0.1186 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 -0.3794 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 -0.5465 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0510 0.2859 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4328 -1.1676 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3439 -0.3965 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7314 -0.4772 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6313 0.3079 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0044 0.8008 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7799 1.4906 0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1908 -1.8819 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -0.9726 -1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 0.9789 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 0.0446 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6462 0.7980 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 -0.1314 1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -0.6663 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 -1.6638 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 -1.1010 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -2.0098 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5563 0.1908 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4831 1.1453 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2333 0.6266 0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1204 -0.2419 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7814 -0.6694 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -1.5491 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0721 0.4276 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9695 1.2790 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3817 -2.1444 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 -1.3652 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3077 -0.5370 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3924 -1.3987 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6897 -0.2524 1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5794 -1.1482 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5366 -0.2159 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7730 1.8900 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9365 2.0841 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9306 2.5018 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 45 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
pentadec-14-enoic acid
4.2 InChI
InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2H,1,3-14H2,(H,16,17)
4.3 InChIKey
CAHZYAQCDBBLER-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCCCCCCCCCCCCC(=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)
