5280896 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 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 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 6 30 11 19 39 19 6 7 9 10 8 12 11 20 21 13 14 22 23 24 25 26 27 13 15 28 29 31 32 33 16 34 17 18 35 36 37 19 38 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 1 5 8 12 1 1 12 6 28 15 34 16 2 1 16 15 17 18 19 38 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 3.62 4.12 2.62 2.62 3.254 4.12 3.254 4.986 2.254 2.4879 4.12 4.62 4.986 5.852 4.12 4.62 5.62 4.12 3.12 2.6434 3.0419 2.254 1.634 2.254 2.8865 2.013 2.0894 5.24 5.523 3 6.162 6.389 5.542 3.5 5.62 6.24 5.62 4.43 2 0.201 -3.6651 3.6651 1.933 -1.1651 -0.6651 -2.1651 -1.1651 -1.1651 -0.5223 -2.6651 0.201 -2.1651 -0.6651 1.067 1.933 1.933 2.799 2.799 -2.0574 -2.7477 -0.5451 -1.1651 -1.7851 -0.0473 -0.1237 -0.9972 0.201 -2.4751 0.201 -1.202 -0.3551 -0.1281 1.067 1.313 1.933 2.553 3.336 3.6651 6 6 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 494 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703800000000000000000000000000000000000000200000000000000000000000001A00000800000E448080000208000002008802A0D208000000002000000808010000480804120001000050000480000891038A88000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl]-3-methylpenta-2,4-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>Z</I>,4<I>E</I>)-5-[(1<I>S</I>)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,4E)-3-methyl-5-[(1S)-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2Z,4E)-5-[(1S)-1-hydroxy-4-keto-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3-methyl-penta-2,4-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JLIDBLDQVAYHNE-YKALOCIXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.13615911 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H20O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.13615911 19 1 1 0 2 2 0 0 1 -1