46195908 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 53 54 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 1 1 7 13 11 13 14 13 15 13 17 13 18 13 20 13 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 54 20 4 7 21 22 8 23 24 6 9 25 26 10 27 28 11 29 30 14 31 32 12 33 34 13 35 36 15 37 38 16 39 40 17 41 42 18 43 44 17 45 19 46 47 48 20 49 50 51 52 53 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 11 45 17 13 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 53 54 2.5369 3.403 7.7331 6.8671 12.9292 12.0632 8.5991 6.001 12.9292 12.0632 9.4651 13.7953 11.1972 5.135 10.3312 13.7953 11.1972 4.269 14.6613 3.403 8.1316 7.3346 6.4685 7.2656 13.1413 13.5398 11.8512 11.4526 8.9091 8.2891 6.3996 5.6025 12.7172 12.3187 12.2753 12.6738 9.7751 9.1551 14.0073 14.4058 10.9851 10.5866 5.445 4.825 10.3312 13.5832 13.1847 11.7341 4.579 3.959 14.9713 15.1982 14.3513 2 -2.25 -3.75 -1.25 -1.75 0.75 0.25 -1.75 -1.25 1.75 -0.75 -2.25 2.25 -1.25 -1.75 -2.75 3.25 -2.25 -2.25 3.75 -2.75 -0.7751 -0.7751 -2.225 -2.225 0.1674 0.8577 0.8326 0.1423 -1.2131 -2.2869 -0.7751 -0.7751 2.3326 1.6423 -1.3326 -0.6423 -1.7131 -2.7869 1.6674 2.3577 -0.6674 -1.3577 -2.2869 -1.2131 -3.37 3.8326 3.1423 -2.56 -2.7869 -1.7131 3.2131 4.06 4.2869 -2.56 0 Compound Canonicalized 5 2010.05.05 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 234 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 15 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 (Z)-(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-9-octadecenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-(1,2,3,7,8,9,10-<SUP>13</SUP>C<SUB>7</SUB>)octadec-9-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-(1,2,3,7,8,9,10-13C7)octadec-9-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i9+1,10+1,11+1,12+1,16+1,17+1,18+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZQPPMHVWECSIRJ-ZNACGWQSSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.27936417 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H34O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 289.41 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCC=CCCCCCCCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCC/[13CH]=[13CH]\[13CH2][13CH2]CCC[13CH2][13CH2][13C](=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 2021.05.07 289.27936417 20 0 0 0 1 1 0 7 1 -1