44146847 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 61 62 63 64 65 66 67 68 69 8 8 8 8 6 6 6 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 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 23 23 24 25 25 25 26 26 26 27 27 9 11 22 65 22 26 27 6 7 28 29 8 30 31 10 32 33 12 34 35 11 14 36 13 37 38 39 40 15 41 42 22 43 44 45 46 47 20 48 17 18 49 50 19 51 52 23 53 54 25 55 56 21 57 24 58 59 24 60 61 62 63 64 27 66 67 68 69 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 2 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 9 1 11 14 36 3 1 15 12 48 20 21 57 1 1 23 18 60 24 21 61 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 61 62 63 64 65 66 67 68 69 9.8755 4.7021 5.5682 1.0826 9.0323 9.8983 8.1663 10.7643 9.3755 7.3002 10.3755 11.6304 6.4342 8.5094 12.4964 13.3624 12.4964 13.3624 12.4964 13.3624 13.3624 5.5682 14.2284 14.2284 11.6304 0.5826 1.5826 8.6337 9.4308 10.2968 9.4998 8.5648 7.7677 10.3658 11.1629 8.9371 6.9017 7.6988 10.9581 10.4831 12.0289 11.2318 6.8327 6.0357 8.8194 7.9725 8.1994 12.4964 13.973 13.5745 11.8858 12.2843 12.7518 13.1504 13.107 12.7084 13.8993 13.1504 12.7518 14.7654 14.7654 11.9404 11.0934 11.3204 4.1652 0.4749 0 2.1652 1.6903 10.0369 1.5 0 5.2316 1 1.5 1.5 1 10.903 1 10.903 1.5 1.5 11.403 1 5.5 6 4.5 7 1.5 2.5 1 4 3 7.5 6.0977 6.0977 0.5251 0.5251 1.975 1.975 1.975 1.975 0.5251 0.5251 10.4646 0.5251 0.5251 10.6909 11.5135 1.975 1.975 1.975 1.975 11.9399 11.713 10.866 0.38 5.3923 6.0826 6.1077 5.4174 4.6077 3.9174 6.8923 7.5826 1.19 3.0826 2.3923 4.31 2.69 8.0369 7.81 6.9631 1.19 6.7082 5.8856 5.8856 6.7082 3 9 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 303 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000001224000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyloxirane;(9Z,12Z)-octadeca-9,12-dienoic acid;oxirane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyloxirane;(9Z,12Z)-octadeca-9,12-dienoic acid;oxirane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyloxirane;(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoic acid;oxirane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyloxirane;(9Z,12Z)-octadeca-9,12-dienoic acid;oxirane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyloxirane;(9Z,12Z)-octadeca-9,12-dienoic acid;oxirane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethylene oxide;(9Z,12Z)-octadeca-9,12-dienoic acid;propylene oxide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H32O2.C3H6O.C2H4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-2-4-3;1-2-3-1/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3H,2H2,1H3;1-2H2/b7-6-,10-9-;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NVRUZSDVLBZDGW-JFHYDWJLSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.30830982 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H42O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)O.CC1CO1.C1CO1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CC1CO1.C1CO1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.30830982 27 1 0 1 2 2 0 0 3 1