17927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 5 19 10 20 4 5 6 7 11 12 8 9 13 14 15 16 10 17 10 18 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 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 4.5981 6.3301 3.732 2.866 4.5981 3.732 2 5.4641 4.5981 5.4641 3.2646 2.4675 3.1951 1.69 1.4631 2.31 6.001 4.5981 5.135 6.3301 1.655 -1.345 0.155 0.655 0.655 -0.845 0.155 0.155 -1.345 -0.845 1.13 1.13 -1.155 0.6919 -0.155 -0.3819 0.465 -1.965 1.965 -1.965 8 8 8 8 8 8 3 3 5 6 8 9 5 6 8 9 10 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 103 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0703000000000000000000000000000000000000000300000000000000000010000001A00000800000C0480980032068000020080022042000002000020200008880006088808272282111280700025C01508980780E0A40E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethylbenzene-1,3-diol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethylbenzene-1,3-diol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethylbenzene-1,3-diol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethylbenzene-1,3-diol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-ethylresorcinol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H10O2/c1-2-6-3-4-7(9)5-8(6)10/h3-5,9-10H,2H2,1H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 VGMJYYDKPUPTID-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.06808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H10O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.1638 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1=C(C=C(C=C1)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1=C(C=C(C=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 40.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 138.06808 10 0 0 0 0 0 0 0 1 9