70806311 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 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 12 38 3 4 5 6 7 8 17 18 19 20 21 22 23 24 25 26 10 11 9 27 14 15 12 28 13 29 16 16 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 3 2 7 8 17 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 2.866 5.4641 4.5981 6.3301 4.9641 5.9641 4.5981 3.732 2.866 3.732 5.4641 3.732 5.4641 2 2.866 4.5981 4.5981 6.6401 6.8671 6.0201 5.501 4.6541 4.4272 5.4272 6.2741 6.501 3.732 3.1951 6.001 6.001 2.31 1.4631 1.69 2.246 2.866 3.486 4.5981 2.866 -1.873 1.627 1.127 2.127 2.493 0.761 0.127 1.627 1.127 -0.373 -0.373 -1.373 -1.373 1.627 0.127 -1.873 1.747 1.59 2.437 2.6639 2.803 3.03 2.183 0.451 0.224 1.071 2.247 -0.063 -0.063 -1.683 2.1639 1.937 1.09 0.127 -0.493 0.127 -2.493 -2.493 3 8 8 8 8 8 8 3 7 7 10 11 12 13 8 10 11 12 13 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 243 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-tert-butyl-3-methyl-but-2-enyl)phenol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,2,5-trimethylhex-4-en-3-yl)phenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,2,5-trimethylhex-4-en-3-yl)phenol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,2,5-trimethylhex-4-en-3-yl)phenol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,2,5-trimethylhex-4-en-3-yl)phenol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-tert-butyl-3-methyl-but-2-enyl)phenol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H22O/c1-11(2)9-14(15(3,4)5)12-7-6-8-13(16)10-12/h6-10,14,16H,1-5H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GRIMJWKUGPZTJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5 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(=CC(C1=CC(=CC=C1)O)C(C)(C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=CC(C1=CC(=CC=C1)O)C(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 2021.05.07 218.167065321 16 1 0 1 0 0 0 0 1 -1