67174 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 15 37 15 20 38 21 39 6 7 8 9 10 22 23 11 13 12 14 24 25 26 15 27 28 16 29 17 30 18 31 19 32 20 33 21 34 20 35 21 36 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 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 6 6 3 3 3 4 3 3 2 4.5 3.866 2.134 2.134 3.866 5.5 3.866 2.134 2.134 3.866 3 3 3.8923 4.5826 2 1.38 2 4.6077 3.9174 4.403 1.597 1.597 4.403 4.403 1.597 1.597 4.403 6.62 2.4631 2.4631 1.732 0 -4 4 -0 0 -1 1 0 0.866 -1.5 1.5 -1.5 1.5 0.866 -2.5 2.5 -2.5 2.5 -3 3 -0.6106 -0.2121 0.62 0 -0.62 1.4766 1.0781 -1.19 1.19 -1.19 1.19 -2.81 2.81 -2.81 2.81 1.732 -4.31 4.31 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 11 12 13 14 16 17 18 19 11 13 12 14 16 17 18 19 20 21 20 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 317 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306000000000000000014000001A00000800000E04809800320E80000200880220D2080002000020200008880106088808263282111280700024C01108980788C8F08FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4-bis(4-hydroxyphenyl)pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4-bis(4-hydroxyphenyl)pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4-bis(4-hydroxyphenyl)pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4-bis(4-hydroxyphenyl)pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4-bis(4-hydroxyphenyl)pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4-bis(4-hydroxyphenyl)valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H18O4/c1-17(11-10-16(20)21,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9,18-19H,10-11H2,1H3,(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VKOUCJUTMGHNOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.12050905 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H18O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CCC(=O)O)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 286.12050905 21 0 0 0 0 0 0 0 1 -1