138800 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 8 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 2 2 2 2 3 3 4 4 4 5 5 5 6 7 7 7 9 9 10 10 11 11 12 12 13 3 22 3 4 5 14 6 15 16 17 18 19 20 21 8 8 9 10 11 23 12 24 13 25 13 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 1 1 1 2 1 2 1 1 1 1 3 1 2 6 15 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 2 3.732 2.866 3.732 4.5981 2.866 2.866 2.866 2 3.732 2 3.732 2.866 3.732 2.866 4.352 3.732 3.112 4.2881 5.135 4.9081 2 1.4631 4.269 1.4631 4.269 2.866 2.25 2.25 1.75 3.25 1.75 0.75 -1.25 -0.25 -1.75 -1.75 -2.75 -2.75 -3.25 1.63 2.6 3.25 3.87 3.25 1.2131 1.44 2.2869 2.87 -1.44 -1.44 -3.06 -3.06 -3.87 3 8 8 8 8 8 8 3 7 7 9 10 11 12 15 9 10 11 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0702000000000000000000000000000000000000000300000000000000000010000001A00000800000D14A09802320080000200C012204200080200002000000888000000880830228011108060002080000888070080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-1-phenyl-pent-1-yn-3-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-1-phenyl-1-pentyn-3-ol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-1-phenylpent-1-yn-3-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-1-phenyl-pent-1-yn-3-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-methyl-1-phenyl-pent-1-yn-3-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H14O/c1-10(2)12(13)9-8-11-6-4-3-5-7-11/h3-7,10,12-13H,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KRXFLLINIVIGNG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.104465 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H14O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.23896 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(C#CC1=CC=CC=C1)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(C#CC1=CC=CC=C1)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 20.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.104465 13 1 0 1 0 0 0 0 1 1