7892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 2 4 5 7 3 8 9 6 10 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 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 2.866 3.732 4.5981 2 2.866 5.4641 2.866 4.1306 3.3335 4.1996 4.9966 2.31 1.4631 1.69 2.246 2.866 3.486 5.7741 6.001 5.1541 0.25 0.75 0.25 0.75 -0.75 0.75 0.87 1.225 1.225 -0.2249 -0.2249 1.2869 1.06 0.2131 -0.75 -1.37 -0.75 0.2131 1.06 1.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 21.2 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0600000000000000000000000000000000000000000000000000000000000000000001800000000000D008000000200000000000000000000000000000000000000000000000000020000000000000000000000000000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpentane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpentane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpentane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpentane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methylpentane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isohexane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AFABGHUZZDYHJO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.109550447 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H14 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 86.109550447 6 0 0 0 0 0 0 0 1 -1