70834 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 8 8 8 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 8 10 16 34 16 5 6 17 18 7 19 20 8 21 22 9 23 24 25 26 27 28 29 11 12 14 30 15 31 14 15 16 32 33 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 2 1 2 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 4.5981 5.4641 3.732 2.866 2.866 3.732 2 3.732 2 4.5981 3.732 5.4641 4.5981 3.732 5.4641 4.5981 2.654 2.2554 3.0781 3.4766 3.9441 4.3426 1.788 1.3894 3.52 3.1215 1.38 2 2.62 3.1951 6.001 3.1951 6.001 5.4641 -0.31 4.19 4.19 -2.31 -3.31 -1.81 -3.81 -0.81 -4.81 0.69 1.19 1.19 2.69 2.19 2.19 3.69 -1.7274 -2.4177 -3.8926 -3.2023 -2.3926 -1.7023 -3.2274 -3.9177 -0.2274 -0.9177 -4.81 -5.43 -4.81 0.88 0.88 2.5 2.5 4.81 8 8 8 8 8 8 10 10 11 12 13 13 11 12 14 15 14 15 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 195 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E80000600880220D208000208002420000888010608C80C263284351A827920A4C01108B98788EC2CCE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hexoxybenzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hexoxybenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hexoxybenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hexoxybenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hexoxybenzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hexoxybenzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HBQUXMZZODHFMJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.125594432 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H18O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCOC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCOC1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 222.125594432 16 0 0 0 0 0 0 0 1 -1