10335 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 6 6 8 8 8 9 9 9 10 10 10 7 22 3 5 8 6 9 5 7 10 11 7 12 13 14 15 16 17 18 19 20 21 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 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 3.732 3.732 4.5981 2.866 2.866 4.5981 3.732 3.732 5.4641 2 2.3291 5.135 3.112 3.732 4.352 5.1541 6.001 5.7741 2.31 1.4631 1.69 4.269 1.845 -1.155 -0.655 0.345 -0.655 0.345 0.845 -2.155 -1.155 0.845 -0.965 0.655 -2.155 -2.775 -2.155 -1.6919 -1.465 -0.6181 1.3819 1.155 0.3081 2.155 8 8 8 8 8 8 2 2 3 4 4 6 3 5 6 5 7 7 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 111 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0702000000000000000000000000000000000000000300000000000000000010000001A00000800000C0480980032068000020080022042000002000020200000880006088808262282111280700024C01108980780C0F00EE000030000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2,4,5-trimethylphenol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2,4,5-trimethylphenol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2,4,5-trimethylphenol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2,4,5-trimethylphenol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2,4,5-trimethylphenol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VXSCPERJHPWROZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 136.088815 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H12O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 136.19098 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=C(C=C1C)O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=CC(=C(C=C1C)O)C 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 2011.09.13 136.088815 10 0 0 0 0 0 0 0 1 9