71102174 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 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 13 37 3 4 5 16 6 7 8 9 10 17 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 13 33 14 34 15 15 35 36 1 1 1 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 1 2 1 1 1 2 3 4 5 16 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 3.732 4.5981 2.866 3.732 5.4641 4.0981 5.0981 2 2.866 2.866 4.5981 2.866 4.5981 3.732 4.269 2.866 5.7741 6.001 5.1541 4.635 3.7881 3.5611 4.5611 5.4081 5.635 1.69 1.4631 2.31 3.486 2.866 2.246 2.3291 5.135 5.135 3.732 2 -1.94 1.06 1.56 1.56 0.06 2.06 2.426 0.694 1.06 2.56 -0.44 -0.44 -1.44 -1.44 -1.94 0.75 0.94 1.5231 2.37 2.5969 2.736 2.963 2.116 0.384 0.157 1.004 1.5969 0.75 0.5231 2.56 3.18 2.56 -0.13 -0.13 -1.75 -2.56 -2.56 3 8 8 8 8 8 8 2 5 5 11 12 13 14 3 11 12 13 14 15 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 190 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000800000F0480980032068000020080022042000002000020200008880006088808262282111280700024C01108980780C0F00F80000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-isopropyl-2,2-dimethyl-propyl)phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,2,4-trimethylpentan-3-yl)phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,2,4-trimethylpentan-3-yl)phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,2,4-trimethylpentan-3-yl)phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,2,4-trimethylpentan-3-yl)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-isopropyl-2,2-dimethyl-propyl)phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H22O/c1-10(2)13(14(3,4)5)11-7-6-8-12(15)9-11/h6-10,13,15H,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RCUKIKJDAVAYDX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.167065321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H22O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 206.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C1=CC(=CC=C1)O)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C1=CC(=CC=C1)O)C(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 2021.05.07 206.167065321 15 1 0 1 0 0 0 0 1 -1