70931636 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 39 17 4 5 7 18 6 19 20 9 21 22 8 23 24 25 26 27 10 28 29 11 30 31 12 13 32 33 34 14 35 15 36 16 37 16 38 17 1 1 2 1 1 1 1 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 2 1 2 1 1 1 1 3 4 5 7 18 3 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 5.4641 3.732 2.866 3.732 2.866 3.732 2 4.5981 2 4.5981 2 5.4641 3.732 5.4641 3.732 4.5981 4.5981 2.866 3.9441 4.3426 3.0781 3.4766 3.52 3.1215 2.31 1.4631 1.69 4.8101 5.2087 1.788 1.3894 1.38 2 2.62 6.001 3.1951 6.001 3.1951 5.4641 4.19 4.19 -2.31 -1.81 -3.31 -0.81 -1.81 -0.31 -3.81 0.69 -4.81 1.19 1.19 2.19 2.19 2.69 3.69 -1.69 -2.3926 -1.7023 -3.8926 -3.2023 -0.2274 -0.9177 -1.2731 -1.5 -2.3469 -0.8926 -0.2023 -3.2274 -3.9177 -4.81 -5.43 -4.81 0.88 0.88 2.5 2.5 4.81 3 8 8 8 8 8 8 3 10 10 12 13 14 15 7 12 13 14 15 16 16 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 217 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylheptyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylheptyl)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylheptyl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylheptyl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylheptyl)benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-methylheptyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O2/c1-3-5-12(2)6-4-7-13-8-10-14(11-9-13)15(16)17/h8-12H,3-7H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QQFAUOSFDLNFNJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.8 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 2019.06.18 C15H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)CCCC1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(C)CCCC1=CC=C(C=C1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 234.161979940 17 1 0 1 0 0 0 0 1 -1