7358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 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 3 4 4 4 5 5 6 6 6 7 7 7 5 21 3 4 5 8 6 9 10 7 11 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 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 5.4641 3.732 2.866 3.732 4.5981 2 2.866 3.732 3.2646 2.4675 3.9441 4.3426 4.9966 4.1996 1.69 1.4631 2.31 2.556 2.3291 3.176 6.001 0.5 0.5 1 -0.5 1 0.5 -1 1.12 1.475 1.475 -1.0826 -0.3923 1.475 1.475 1.0369 0.19 -0.0369 -0.4631 -1.31 -1.5369 0.81 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A00000800000D00A080020200000002000000000000000000000000000000000000000010020000000040000400000000000000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylbutan-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethyl-1-butanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylbutan-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylbutan-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylbutan-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylbutan-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TZYRSLHNPKPEFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.104465066 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(CC)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 102.104465066 7 0 0 0 0 0 0 0 1 -1