71108368 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 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 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 14 38 3 5 6 7 4 17 18 8 9 19 20 21 22 23 24 25 26 27 10 11 12 13 28 29 30 31 32 33 14 34 15 35 16 16 36 37 1 1 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 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 2 4.5981 4.5981 3.732 4.5981 5.5981 3.5981 2.866 3.732 2.866 2 2.866 4.5981 2.866 4.5981 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 2.3291 5.135 5.135 3.732 2 -2.44 2.06 1.06 0.56 3.06 2.06 2.06 1.06 -0.44 2.06 0.56 -0.94 -0.94 -1.94 -1.94 -2.44 0.4774 1.1677 3.06 3.68 3.06 1.44 2.06 2.68 2.68 2.06 1.44 2.06 2.68 2.06 1.0969 0.25 0.0231 -0.63 -0.63 -2.25 -3.06 -3.06 8 8 8 8 8 8 9 9 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 253 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 00000371E0702000000000000000000000000000000000000000300000000000000000010000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C01108980780C0F00F00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-isopropylidene-3,3-dimethyl-butyl)phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,5,5-trimethylhex-2-en-3-yl)phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,5,5-trimethylhex-2-en-3-yl)phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,5,5-trimethylhex-2-en-3-yl)phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,5,5-trimethylhex-2-en-3-yl)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-methyl-1-neopentyl-prop-1-enyl)phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O/c1-11(2)14(10-15(3,4)5)12-7-6-8-13(16)9-12/h6-9,16H,10H2,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ILWVVXUIJZFOPL-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 2021.05.07 218.167065321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H22O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 218.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C(CC(C)(C)C)C1=CC(=CC=C1)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C(CC(C)(C)C)C1=CC(=CC=C1)O)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 2021.05.07 218.167065321 16 0 0 0 0 0 0 0 1 -1