8840 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 55 56 57 58 59 60 8 8 8 6 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 1 1 1 1 1 1 2 2 3 4 4 4 4 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 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 5 52 21 22 21 5 6 23 24 9 25 7 26 27 8 28 29 10 30 31 11 32 33 12 34 35 14 36 37 13 38 39 15 40 41 16 42 43 17 44 45 18 46 47 19 48 49 20 50 51 21 53 54 55 56 57 58 59 60 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 4 9 25 3 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 55 56 57 58 59 60 7.1962 17.5885 16.7224 8.0622 7.1962 8.9282 9.7942 10.6603 6.3301 11.5263 5.4641 12.3923 13.2583 4.5981 14.1244 3.732 14.9904 2.866 15.8564 2 16.7224 18.4545 8.4607 7.6636 6.6592 8.5297 9.3267 10.1928 9.3957 10.2617 11.0588 6.7287 5.9316 11.9248 11.1278 5.0656 5.8626 11.9938 12.7908 13.6569 12.8598 4.9966 4.1996 13.7258 14.5229 3.3335 4.1306 15.3889 14.5919 3.2646 2.4675 6.6592 15.4579 16.2549 1.69 1.4631 2.31 18.7645 18.9914 18.1445 -1.095 -0.095 1.405 0.405 -0.095 -0.095 0.405 -0.095 0.405 0.405 -0.095 -0.095 0.405 0.405 -0.095 -0.095 0.405 0.405 -0.095 -0.095 0.405 0.405 0.8799 0.8799 -0.405 -0.5699 -0.5699 0.8799 0.8799 -0.5699 -0.5699 0.8799 0.8799 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 0.8799 0.8799 -1.405 -0.5699 -0.5699 0.4419 -0.405 -0.6319 -0.1319 0.715 0.9419 3 5 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 241 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A0800202080000060008000090080000000000000000000100000000101200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 12-hydroxyoctadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-hydroxyoctadecanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 12-hydroxyoctadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 12-hydroxyoctadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 12-oxidanyloctadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 12-hydroxystearic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RVWOWEQKPMPWMQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.28209507 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H38O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(CCCCCCCCCCC(=O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(CCCCCCCCCCC(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.28209507 22 1 0 1 0 0 0 0 1 -1