5312419 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 8 8 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 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 11 11 12 12 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 48 18 4 5 19 20 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 16 33 34 14 35 13 15 36 37 14 38 39 42 17 40 41 43 44 45 18 46 47 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 35 14 13 42 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 2.5369 3.403 10.3312 10.3312 9.4651 11.1972 9.4651 11.1972 8.5991 12.0632 8.5991 6.001 6.8671 7.7331 5.135 12.0632 4.269 3.403 10.9417 10.5432 9.7206 10.1191 8.8546 9.2531 11.8078 11.4092 10.0757 9.6772 10.5866 10.9851 7.9885 8.3871 12.6738 12.2753 9.136 6.3996 5.6025 6.4685 7.2656 4.7365 5.5335 7.7331 11.4432 12.0632 12.6832 4.6675 3.8705 2 3.44 1.94 -0.06 -1.06 0.44 -1.56 1.44 -2.56 1.94 -3.06 2.94 3.44 2.94 3.44 2.94 -4.06 3.44 2.94 -0.1677 0.5226 -0.9523 -1.6426 0.5477 -0.1426 -1.6677 -0.9774 1.3323 2.0226 -2.4523 -3.1426 2.0477 1.3574 -3.1677 -2.4774 3.25 3.915 3.915 2.4651 2.4651 2.4651 2.4651 4.06 -4.06 -4.68 -4.06 3.915 3.915 3.13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 209 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-hexadec-6-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-6-hexadecenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-hexadec-6-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-hexadec-6-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-hexadec-6-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-hexadec-6-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-11H,2-9,12-15H2,1H3,(H,17,18)/b11-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NNNVXFKZMRGJPM-KHPPLWFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.224580195 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H30O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.41 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCC=CCCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC/C=C\CCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.224580195 18 0 0 0 1 1 0 0 1 1