54475307 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 5 6 10 34 12 47 12 6 7 25 9 26 8 27 28 10 29 30 11 31 12 32 14 33 15 16 35 36 19 37 17 38 39 18 40 41 20 42 43 21 44 45 22 46 48 49 50 23 51 24 52 24 53 54 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 2 1 1 1 1 5 1 6 7 25 3 1 6 1 5 9 26 3 1 10 2 8 12 32 3 1 9 6 31 11 14 33 3 1 14 11 37 19 22 46 3 1 21 18 51 23 24 53 3 1 22 19 52 24 23 54 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 7.3671 4.269 2.5369 3.403 6.8671 7.8671 6.001 5.135 8.7331 4.269 9.5991 3.403 17.3933 10.4651 18.2594 16.5273 19.1254 15.6613 11.3312 19.9914 14.7953 12.1972 13.9292 13.0632 6.4287 8.3055 6.3996 5.6025 4.7365 5.5335 8.7331 4.8059 9.5991 3.732 17.7919 16.9948 10.4651 17.8608 18.6579 16.1288 16.9258 19.5239 18.7269 16.0598 15.2628 11.3312 2 19.6814 20.5284 20.3014 14.7953 12.1972 13.9292 13.0632 -1.271 1.095 0.095 -1.405 -0.405 -0.405 0.095 -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 -0.405 0.095 0.095 -0.405 -0.8434 -0.8434 0.5699 0.5699 -0.8799 -0.8799 0.715 0.405 -1.025 1.405 0.5699 0.5699 0.715 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 0.5699 0.5699 -1.025 -0.215 -0.9419 -0.715 0.1319 -1.025 0.715 0.715 -1.025 3 3 1 3 1 1 1 5 6 9 10 14 21 22 7 9 11 2 19 23 24 0 Compound Canonicalized 5 2011.09.13 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 00000371E0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080200000020000008080140000809141200210002500004C00009A003C8EC2CC000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-tetradeca-1,3,5,7-tetraenyloxiran-2-yl)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-tetradeca-1,3,5,7-tetraenyl-2-oxiranyl)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-tetradeca-1,3,5,7-tetraenyloxiran-2-yl)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-tetradeca-1,3,5,7-tetraenyloxiran-2-yl)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-oxidanyl-4-(3-tetradeca-1,3,5,7-tetraenyloxiran-2-yl)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-(3-tetradeca-1,3,5,7-tetraenyloxiran-2-yl)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(24-18)16-15-17(21)20(22)23/h7-14,17-19,21H,2-6,15-16H2,1H3,(H,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XLDPLAJKBLFSKA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 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 CCCCCCC=CC=CC=CC=CC1C(O1)CCC(C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCC=CC=CC=CC=CC1C(O1)CCC(C(=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 0 3 4 0 4 0 1 -1