3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
8.2514 -0.1807 0.4791 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9945 -1.7016 -0.6436 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8811 0.9945 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0691 0.0767 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 0.5030 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 0.6047 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5896 1.4527 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -0.3162 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9419 0.9981 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 0.1677 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0657 1.9411 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 0.2447 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0797 -0.6804 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1311 1.6053 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3736 -2.0611 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0709 -0.6886 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1787 -2.9599 -0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 1.9991 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7713 1.0883 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -0.9168 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 -0.0513 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3376 0.4247 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -0.5010 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 1.6122 -0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3449 0.6857 1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 1.5425 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 2.4550 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6163 -0.3847 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3652 -1.3322 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 0.9466 -1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1341 -0.0288 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0899 1.1900 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8755 0.1677 1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0063 2.9475 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9267 0.3697 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3922 -0.2079 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4984 -0.8065 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0286 -0.2110 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9079 2.3467 0.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9247 -1.9433 1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4278 -2.5584 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3567 -3.9310 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1492 -2.5108 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6441 -3.1301 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0143 -0.7256 0.1906 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 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 2 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 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
17 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
(Z)-pentadec-10-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/h5-6H,2-4,7-14H2,1H3,(H,16,17)/b6-5-
4.3 InChIKey
APXSAEQXOXTDAM-WAYWQWQTSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCC(=O)O
4.5 Isomeric SMILES
CCCC/C=C\CCCCCCCCC(=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)
