71063449 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 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 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 17 37 17 4 5 6 18 7 8 19 10 11 9 20 21 22 23 24 25 26 15 16 12 27 13 28 14 29 14 30 17 31 32 33 34 35 36 1 1 2 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 1 1 1 1 1 1 1 1 1 3 4 5 6 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 2.866 4.5981 3.732 4.5981 3.732 2.866 4.5981 5.4641 2.866 2.866 4.5981 2.866 4.5981 3.732 2 3.732 3.732 3.732 4.5981 2.3291 5.2181 4.5981 3.9781 5.1541 6.001 5.7741 2.3291 5.135 2.3291 5.135 2.31 1.4631 1.69 4.042 4.269 3.422 2.866 -2.94 -2.94 1.56 2.06 0.56 2.06 3.06 1.56 3.06 0.06 0.06 -0.94 -0.94 -1.44 3.56 3.56 -2.44 2.18 1.44 1.75 3.06 3.68 3.06 1.0231 1.25 2.0969 0.37 0.37 -1.25 -1.25 4.0969 3.87 3.0231 3.0231 3.87 4.0969 -3.56 3 8 8 8 8 8 8 3 5 5 10 11 12 13 6 10 11 12 13 14 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 279 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-isopropyl-3-methyl-but-2-enyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dimethylhex-4-en-3-yl)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dimethylhex-4-en-3-yl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dimethylhex-4-en-3-yl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5-dimethylhex-4-en-3-yl)benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-isopropyl-3-methyl-but-2-enyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20O2/c1-10(2)9-14(11(3)4)12-5-7-13(8-6-12)15(16)17/h5-9,11,14H,1-4H3,(H,16,17) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CSMAHNQYYABEQH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.146329876 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C=C(C)C)C1=CC=C(C=C1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C=C(C)C)C1=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 2021.05.07 232.146329876 17 1 0 1 0 0 0 0 1 -1