6042891 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 8 8 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 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 39 17 4 5 7 18 8 12 19 6 11 9 13 20 10 21 22 9 23 24 25 26 11 27 28 14 29 30 31 15 32 33 34 35 16 17 36 37 38 1 1 2 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 1 1 1 1 1 1 1 1 3 4 5 7 18 3 1 4 3 8 12 19 3 1 6 5 9 13 20 3 1 13 6 32 15 16 17 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 2 3.732 4.5981 3.732 4.5981 3.732 5.5443 2.866 2.866 6.1279 5.5443 3.732 3.732 5.855 2.866 2 2.866 4.6637 4.269 4.269 5.2933 6.0817 2.2554 2.654 2.654 2.2554 6.5888 6.5888 3.112 3.732 4.352 4.269 6.4443 6.0476 5.2656 1.69 1.4631 2.31 2 2.69 2.69 -1.81 -2.31 -0.81 -0.31 -2.1147 -1.81 -0.81 -1.31 -0.5053 -3.31 0.69 0.4453 1.19 0.69 2.19 -2.4265 -2.62 0 -2.6816 -2.424 -1.7023 -2.3926 -0.2274 -0.9177 -1.7247 -0.8953 -3.31 -3.93 -3.31 1 0.2526 1.0346 0.6379 1.2269 0.38 0.1531 3.31 3 3 3 3 4 6 7 12 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 390 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0703000000000000000000000000000000100000000300000000000000040000000001A00000800000D00808000020800000200880220D208000000002000000008010000480004020001000050000080000811830080C00E80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-prop-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-2-propenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-3-(3,7-dimethyl-2,4,5,6,7,7<I>a</I>-hexahydro-1<I>H</I>-inden-4-yl)-2-methylprop-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-prop-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-3-(3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methyl-acrylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FEBNTWHYQKGEIQ-DHZHZOJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCC(C2=C(CCC12)C)/C=C(\C)/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.161979940 17 3 0 3 1 1 0 0 1 -1