12311292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 14 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 19 20 20 20 18 52 18 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 12 31 32 18 33 34 11 13 35 36 14 37 38 15 39 17 40 41 20 42 43 16 44 19 45 46 19 47 48 49 50 51 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 12 8 39 15 44 16 2 1 17 13 47 19 16 48 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 2.5369 3.403 6.8671 7.7331 6.001 8.5991 5.135 9.4651 4.269 14.6613 14.6613 10.3312 13.7953 15.5273 11.1972 12.0632 13.7953 3.403 12.9292 15.5273 6.4685 7.2656 8.1316 7.3346 6.3996 5.6025 8.2006 8.9976 4.7365 5.5335 9.8637 9.0666 4.6675 3.8705 15.2719 14.8733 14.0507 14.4492 10.3312 13.1847 13.5832 16.1379 15.7394 11.1972 11.6647 12.4617 14.3322 12.9292 14.9073 15.5273 16.1473 2 1.94 0.44 1.44 1.94 1.94 1.44 1.44 1.94 1.94 -0.06 -1.06 1.44 0.44 -1.56 1.94 1.44 1.44 1.44 1.94 -2.56 0.9651 0.9651 2.415 2.415 2.415 2.415 0.9651 0.9651 0.9651 0.9651 2.415 2.415 2.415 2.415 -0.1677 0.5226 -0.9523 -1.6426 0.82 0.5477 -0.1426 -1.6677 -0.9774 2.56 0.9651 0.9651 1.75 2.56 -2.56 -3.18 -2.56 1.63 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9E,12Z)-(114C)octadeca-9,12-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9E,12Z)-(114C)octadeca-9,12-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (9<I>E</I>,12<I>Z</I>)-(1<SUP>14</SUP>C)octadeca-9,12-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9E,12Z)-(114C)octadeca-9,12-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (9E,12Z)-(114C)octadeca-9,12-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9E,12Z)-(114C)octadeca-9,12-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9+/i18+2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OYHQOLUKZRVURQ-MDYNIRPXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.24347225 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H32O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C/CCCCCCC[14C](=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.24347225 20 0 0 0 2 2 0 1 1 -1