11954060 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 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 5 6 12 50 12 17 51 6 7 25 9 26 8 27 28 10 29 30 11 31 12 32 33 16 34 14 15 35 36 17 37 38 18 39 40 21 41 19 42 20 43 44 22 48 45 46 47 23 49 24 52 24 53 54 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 5 1 7 6 25 2 1 6 1 9 5 26 2 1 17 4 14 19 42 1 1 9 6 31 11 34 16 2 1 16 11 41 21 49 23 2 1 19 17 48 22 52 24 2 1 23 21 53 24 22 54 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 11.1603 15.9904 15.1244 5.4641 11.6603 10.6603 12.5263 13.3923 9.7942 14.2583 8.9282 15.1244 3.732 3.732 2.866 8.0622 4.5981 2.866 4.5981 2 7.1962 5.4641 6.3301 5.4641 12.0987 10.2218 12.9248 12.1278 12.9938 13.7908 9.7942 14.6569 13.8598 8.9282 3.9441 4.3426 3.52 3.1215 2.654 2.2554 8.0622 4.5981 3.0781 3.4766 1.69 1.4631 2.31 4.0611 7.1962 16.5273 5.4641 6.001 6.3301 4.9272 1.574 2.94 1.44 -0.56 2.44 2.44 2.94 2.44 2.94 2.94 2.44 2.44 -1.56 -0.56 -2.06 2.94 -0.06 -3.06 0.94 -3.56 2.44 1.44 2.94 2.44 2.0016 2.0016 3.415 3.415 1.965 1.965 3.56 3.415 3.415 1.82 -2.1426 -1.4523 0.0226 -0.6677 -1.4774 -2.1677 3.56 -0.68 -3.6426 -2.9523 -3.0231 -3.87 -4.0969 1.25 1.82 2.63 -1.18 1.13 3.56 2.75 6 5 5 5 6 17 7 9 4 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 462 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000808141200210002500004C00008B00388EC2CC000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2-oxiranyl]butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2<I>S</I>,3<I>S</I>)-3-[(1<I>E</I>,3<I>E</I>,5<I>Z</I>,7<I>E</I>,9<I>S</I>)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-oxidanyltetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S,3S)-3-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]oxiran-2-yl]butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O4/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18-19(24-18)15-11-16-20(22)23/h4-7,9-10,13-14,17-19,21H,2-3,8,11-12,15-16H2,1H3,(H,22,23)/b6-4-,7-5+,13-9+,14-10+/t17-,18-,19-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YNHSGCYEQVDEOY-UZDWIPAXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.21440943 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H30O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C=CC=CC=CC=CC1C(O1)CCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.21440943 24 3 3 0 4 4 0 0 1 -1