66166 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 8 8 6 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 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 35 18 36 4 5 6 7 8 19 20 9 11 10 12 21 22 23 24 25 26 13 27 14 28 15 29 16 30 17 31 18 32 17 33 18 34 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 3 3 3 4 3 3 2 4.5 2.134 3.866 3.866 2.134 2.134 3.866 3.866 2.134 3 3 3.8923 4.5826 2 1.38 2 5.0369 4.81 3.9631 1.597 4.403 4.403 1.597 1.597 4.403 4.403 1.597 2.4631 2.4631 -4 4 -0 0 -1 1 0 0.866 -1.5 1.5 -1.5 1.5 -2.5 2.5 -2.5 2.5 -3 3 -0.6106 -0.2121 0.62 0 -0.62 0.556 1.403 1.176 -1.19 1.19 -1.19 1.19 -2.81 2.81 -2.81 2.81 -4.31 4.31 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 9 10 11 12 13 14 15 16 9 11 10 12 13 14 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 226 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000000000000000000000000000000000000000306000000000000000014000001A00000800000E0480980032068000020080022042000002000020200008880006088808262282111280700024C01108980780C0F00FA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-hydroxyphenyl)-1-methyl-propyl]phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[1-(4-hydroxyphenyl)-1-methyl-propyl]phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HTVITOHKHWFJKO-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.130679813 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H18O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 242.130679813 18 0 0 0 0 0 0 0 1 -1