69069908 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 8 8 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 3 7 10 29 4 5 6 14 15 16 17 18 19 20 21 22 8 9 10 11 12 23 13 24 25 26 13 27 28 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 2 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 3.732 2 4.5981 5.4641 4.0981 5.0981 3.732 2.866 4.5981 2.866 2 4.5981 3.732 5.7741 6.001 5.1541 4.635 3.7881 3.5611 4.5611 5.4081 5.635 5.135 2.31 1.4631 1.69 5.135 3.732 2 1.127 -1.873 1.627 2.127 2.493 0.761 0.127 -0.373 -0.373 -1.373 0.127 -1.373 -1.873 1.59 2.437 2.6639 2.803 3.03 2.183 0.451 0.224 1.071 -0.063 0.6639 0.437 -0.4099 -1.683 -2.493 -2.493 8 8 8 8 8 8 7 7 8 9 10 12 8 9 10 12 13 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 160 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C448098003206800006008002204200000208002020000888000608880C272286311A827820A5C01508B80780E02C0E00000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-tert-butoxy-2-methyl-phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(2-methylpropan-2-yl)oxy]phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(2-methylpropan-2-yl)oxy]phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(2-methylpropan-2-yl)oxy]phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[(2-methylpropan-2-yl)oxy]phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-tert-butoxy-2-methyl-phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H16O2/c1-8-9(12)6-5-7-10(8)13-11(2,3)4/h5-7,12H,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BRYWIGMHOIJNGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 180.115029749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H16O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 180.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC=C1OC(C)(C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=CC=C1OC(C)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 29.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 180.115029749 13 0 0 0 0 0 0 0 1 -1