60205030 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 8 6 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 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 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 19 20 20 20 21 21 21 23 24 24 24 7 54 22 23 22 23 6 7 25 26 8 27 28 12 29 13 30 31 10 11 32 33 14 34 35 15 36 37 18 38 39 17 40 41 16 42 43 19 44 45 20 46 47 21 48 49 19 50 51 22 52 53 55 56 57 24 58 59 60 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 12 5 29 2 1 18 12 50 19 15 51 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 55 56 57 58 59 60 3.732 14.1244 13.2583 14.9904 4.5981 3.732 4.5981 3.732 8.9282 9.7942 8.0622 5.4641 2.866 10.6603 7.1962 11.5263 2.866 5.4641 6.3301 12.3923 2 13.2583 14.9904 15.8564 5.2087 4.8101 3.1215 3.52 4.5981 4.3426 3.9441 9.3267 8.5297 9.3957 10.1928 7.6636 8.4607 6.0747 5.6762 2.2554 2.654 11.0588 10.2617 7.5947 6.7976 11.1278 11.9248 3.4766 3.0781 4.9272 6.3301 12.7908 11.9938 3.1951 2.31 1.4631 1.69 16.1664 16.3933 15.5464 -1.25 -2.25 -3.75 -3.75 0.25 0.75 -0.75 1.75 -2.25 -2.75 -2.75 -1.25 2.25 -2.25 -2.25 -2.75 3.25 -2.25 -2.75 -2.25 3.75 -2.75 -2.75 -2.25 0.1423 0.8326 0.8577 0.1674 -1.37 1.6423 2.3326 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -1.3577 -0.6674 2.3577 1.6674 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 3.1423 3.8326 -2.56 -3.37 -1.775 -1.775 -0.94 4.2869 4.06 3.2131 -2.7869 -1.94 -1.7131 6 7 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800101200010002400004C00008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 acetyl (Z,12R)-12-hydroxyoctadec-9-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,12R)-12-hydroxy-9-octadecenoic acid acetyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 acetyl (<I>Z</I>,12<I>R</I>)-12-hydroxyoctadec-9-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 acetyl (Z,12R)-12-hydroxyoctadec-9-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethanoyl (Z,12R)-12-oxidanyloctadec-9-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z,12R)-12-hydroxyoctadec-9-enoic acid acetyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H36O4/c1-3-4-5-12-15-19(22)16-13-10-8-6-7-9-11-14-17-20(23)24-18(2)21/h10,13,19,22H,3-9,11-12,14-17H2,1-2H3/b13-10-/t19-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XEOSKTHOPLADLN-QTJNJRLBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.26135963 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H36O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC(CC=CCCCCCCCC(=O)OC(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 63.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.26135963 24 1 1 0 1 1 0 0 1 -1