70699519 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 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 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 14 14 15 15 16 16 17 17 18 18 19 11 34 11 4 5 6 11 7 8 9 10 20 21 12 22 23 24 25 26 27 28 29 30 31 13 14 13 32 33 15 16 17 35 18 36 19 37 19 38 39 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 3 4 5 6 11 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 3.732 4.5981 5.4641 5.9641 4.5981 6.3301 6.4641 6.8301 5.4641 4.5981 4.5981 6.3301 5.4641 3.732 2.866 3.732 2 2.866 2 4.386 3.9875 6.8671 7.001 6.7741 5.9272 6.5201 7.3671 7.1401 6.001 5.1541 4.9272 6.8671 5.4641 3.1951 2.866 4.269 1.4631 2.866 1.4631 0.884 2.384 0.884 1.75 0.384 0.384 2.616 1.25 2.616 -0.616 1.384 -0.616 -1.116 -1.116 -0.616 -2.116 -1.116 -2.616 -2.116 0.9666 0.2763 0.694 2.306 3.153 2.926 0.7131 0.94 1.7869 2.926 3.153 2.306 -0.926 -1.736 1.194 0.004 -2.426 -0.806 -3.236 -2.426 3 8 8 8 8 8 8 3 14 14 15 16 17 18 11 15 16 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 406 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783000000000000000000000000000000000000000304000000000000000010000001A00000800000E00809800320880000200880220D2080002000020000008880100008808203280111080600024C00008880788C8F08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-tert-butyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-tert-butyl-5-phenyl-1-cyclohexa-2,4-dienecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-<I>tert</I>-butyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-tert-butyl-5-phenylcyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-tert-butyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-tert-butyl-5-phenyl-cyclohexa-2,4-diene-1-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H20O2/c1-16(2,3)17(15(18)19)11-7-10-14(12-17)13-8-5-4-6-9-13/h4-11H,12H2,1-3H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NMRFJVDVLNGMSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.146329876 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H20O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 256.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1(CC(=CC=C1)C2=CC=CC=C2)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1(CC(=CC=C1)C2=CC=CC=C2)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 2021.05.07 256.146329876 19 1 0 1 0 0 0 0 1 -1