70807335 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 40 8 8 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 1 1 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 40 18 4 6 7 8 5 19 20 9 10 21 22 23 24 25 26 27 28 29 11 12 13 14 30 31 32 33 34 35 15 36 16 37 17 38 17 39 18 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 35 36 37 38 39 40 2.866 4.5981 4.5981 4.5981 3.732 4.5981 5.5981 3.5981 2.866 3.732 2.866 2 4.5981 2.866 4.5981 2.866 3.732 3.732 4.8101 5.2087 5.2181 4.5981 3.9781 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 3.486 2.866 2.246 1.69 1.4631 2.31 5.135 2.3291 5.135 2.3291 2.866 -3.19 -3.19 2.81 1.81 1.31 3.81 2.81 2.81 1.81 0.31 2.81 1.31 -0.19 -0.19 -1.19 -1.19 -1.69 -2.69 1.2274 1.9177 3.81 4.43 3.81 2.19 2.81 3.43 3.43 2.81 2.19 2.81 3.43 2.81 1.8469 1 0.7731 0.12 0.12 -1.5 -1.5 -3.81 8 8 8 8 8 8 10 10 13 14 15 16 13 14 15 16 17 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 322 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 00000371E0783000000000000000000000000000000000000000300000000000000000010000001A00000800000E00809800320880000200880220D208000200002400000888010008C808263280151080710024C00108998788C8F08F40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(1-isopropylidene-3,3-dimethyl-butyl)benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5,5-trimethylhex-2-en-3-yl)benzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5,5-trimethylhex-2-en-3-yl)benzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5,5-trimethylhex-2-en-3-yl)benzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2,5,5-trimethylhex-2-en-3-yl)benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(2-methyl-1-neopentyl-prop-1-enyl)benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H22O2/c1-11(2)14(10-16(3,4)5)12-6-8-13(9-7-12)15(17)18/h6-9H,10H2,1-5H3,(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BTXJCGPNJSOPNL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.161979940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H22O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 246.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C(CC(C)(C)C)C1=CC=C(C=C1)C(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C(CC(C)(C)C)C1=CC=C(C=C1)C(=O)O)C 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 2021.05.07 246.161979940 18 0 0 0 0 0 0 0 1 -1