71069120 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 16 16 16 11 40 3 5 6 7 4 17 18 8 11 19 20 21 22 23 24 25 26 27 9 12 10 28 29 13 30 31 14 15 32 16 33 34 15 35 36 37 38 39 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 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 8.0622 7.1962 6.3301 6.3301 8.0622 6.6962 7.6962 5.4641 4.5981 3.732 7.1962 5.4641 2.866 7.1962 6.3301 2 6.1181 5.7196 8.3722 8.5991 7.7522 7.2331 6.3862 6.1592 7.1592 8.0062 8.2331 4.9966 4.1996 3.3335 4.1306 4.9272 3.2646 2.4675 7.7331 6.3301 1.69 1.4631 2.31 8.5991 -0.183 1.317 0.817 -0.183 1.817 2.183 0.451 -0.683 -0.183 -0.683 -0.683 -1.683 -0.183 -1.683 -2.183 -0.683 1.3996 0.7093 1.28 2.127 2.3539 2.493 2.72 1.873 0.141 -0.086 0.761 0.2919 0.2919 -1.158 -1.158 -1.993 0.2919 0.2919 -1.993 -2.803 -0.1461 -0.993 -1.22 -0.493 8 8 8 8 8 8 4 4 8 11 12 14 8 11 12 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 192 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C01108980780C0F00F80000100001800000000020000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-2-(2,2-dimethylpropyl)phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-2-(2,2-dimethylpropyl)phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-2-(2,2-dimethylpropyl)phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-2-(2,2-dimethylpropyl)phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-2-(2,2-dimethylpropyl)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butyl-2-neopentyl-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H24O/c1-5-6-8-12-9-7-10-14(16)13(12)11-15(2,3)4/h7,9-10,16H,5-6,8,11H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CFLNVIMYKJPEBL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.182715385 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H24O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C(=CC=C1)O)CC(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC1=C(C(=CC=C1)O)CC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 220.182715385 16 0 0 0 0 0 0 0 1 -1