69981325 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 8 8 8 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 2 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 16 17 9 29 15 30 16 31 6 7 9 6 8 10 18 14 19 20 12 13 11 11 21 22 16 23 15 24 25 26 27 17 17 28 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 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 4.5981 6.3301 2.866 3.732 4.5981 3.732 2.866 4.5981 4.5981 5.4641 5.4641 3.732 5.4641 2 5.4641 3.732 4.5981 3.1951 2.4675 3.2646 6.001 6.001 3.1951 6.001 2.31 1.4631 1.69 4.5981 5.135 6.3301 2.866 -3.155 2.845 2.845 -1.655 -0.155 -0.655 -2.155 0.845 -2.155 -0.655 -1.655 1.345 1.345 -1.655 2.345 2.345 2.845 -0.345 -2.63 -2.63 -0.345 -1.965 1.035 1.035 -1.1181 -1.345 -2.1919 3.465 -3.465 3.465 3.465 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 8 8 9 10 12 13 15 16 6 9 6 10 12 13 11 11 16 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 234 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000306000000000000000014000001A00000800000C0480980032068000020080022042000002000020200008880006088808272282111280700025C01508980780E0F40EA0000308000800004000061000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-ethyl-4-hydroxy-phenyl)benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-ethyl-4-hydroxyphenyl)benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-ethyl-4-hydroxyphenyl)benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-ethyl-4-hydroxyphenyl)benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-ethyl-4-oxidanyl-phenyl)benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-ethyl-4-hydroxy-phenyl)resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H14O3/c1-2-9-5-10(3-4-14(9)17)11-6-12(15)8-13(16)7-11/h3-8,15-17H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FUXHVIRISRSAQC-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 2021.10.14 230.094294304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H14O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C=CC(=C1)C2=CC(=CC(=C2)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C=CC(=C1)C2=CC(=CC(=C2)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 230.094294304 17 0 0 0 0 0 0 0 1 -1