8900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 6 6 6 6 6 6 1 1 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 7 7 7 2 3 8 9 4 10 11 5 12 13 6 14 15 7 16 17 18 19 20 21 22 23 1 1 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 22 23 4.5981 5.4641 3.732 6.3301 2.866 7.1962 2 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 5.9316 6.7287 2.4675 3.2646 7.5062 7.7331 6.8862 2.31 1.4631 1.69 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 -0.2869 0.56 0.7869 0.7869 0.56 -0.2869 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19.2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E06000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000000000000000000000000000000000000000000000020000000000000000000000010080000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 n-heptane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IMNFDUFMRHMDMM-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.125200510 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 100.20 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC 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 2021.10.14 100.125200510 7 0 0 0 0 0 0 0 1 -1