6439776 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 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 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 21 21 21 23 23 23 5 6 12 52 22 23 22 6 7 24 9 25 8 26 27 10 28 29 11 30 15 31 32 12 33 13 34 14 35 36 16 37 38 19 39 40 17 41 42 18 43 44 20 45 46 49 50 51 21 47 48 22 53 54 55 56 57 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 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 6 7 24 3 1 6 1 5 9 25 3 1 12 2 11 13 34 3 1 9 6 30 11 33 12 2 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 13.7583 10.6603 2.866 3.732 14.2583 13.2583 15.1244 15.9904 12.3923 16.8564 11.5263 10.6603 9.7942 8.9282 17.7224 8.0622 7.1962 6.3301 18.5885 5.4641 4.5981 3.732 2 14.6967 12.8199 15.5229 14.7258 15.5919 16.3889 12.3923 17.2549 16.4579 11.5263 11.1972 9.3957 10.1928 9.3267 8.5297 17.3239 18.121 7.6636 8.4607 7.5947 6.7976 5.9316 6.7287 5.8626 5.0656 18.8985 19.1254 18.2785 10.1233 4.1996 4.9966 2.31 1.4631 1.69 -1.338 1.028 -0.472 1.028 -0.472 -0.472 0.028 -0.472 0.028 0.028 -0.472 0.028 -0.472 0.028 -0.472 -0.472 0.028 -0.472 0.028 0.028 -0.472 0.028 0.028 -0.9104 -0.9104 0.503 0.503 -0.9469 -0.9469 0.648 0.503 0.503 -1.092 0.338 -0.9469 -0.9469 0.503 0.503 -0.9469 -0.9469 -0.9469 -0.9469 0.503 0.503 -0.9469 -0.9469 0.503 0.503 -0.5089 0.338 0.5649 1.338 -0.9469 -0.9469 0.5649 0.338 -0.5089 3 3 3 5 6 12 7 9 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C00008300388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-9-hydroxy-11-(3-pentyl-2-oxiranyl)-10-undecenoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (<I>E</I>)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-9-hydroxy-11-(3-pentyloxiran-2-yl)undec-10-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (E)-9-oxidanyl-11-(3-pentyloxiran-2-yl)undec-10-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-11-(3-amyloxiran-2-yl)-9-hydroxy-undec-10-enoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H34O4/c1-3-4-8-12-17-18(23-17)15-14-16(20)11-9-6-5-7-10-13-19(21)22-2/h14-18,20H,3-13H2,1-2H3/b15-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FDTOYUCBNJBGLQ-CCEZHUSRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.24570956 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H34O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1C(O1)C=CC(CCCCCCCC(=O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1C(O1)/C=C/C(CCCCCCCC(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.24570956 23 3 0 3 1 1 0 0 1 -1