8051 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 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 5 6 6 6 7 8 8 8 7 3 4 9 10 5 11 12 6 13 14 7 15 16 17 18 19 8 20 21 22 2 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 2.866 5.4641 4.5981 6.3301 3.732 7.1962 2.866 2 5.8626 5.0656 4.1996 4.9966 5.9316 6.7287 4.1306 3.3335 7.5062 7.7331 6.8862 2.31 1.4631 1.69 -0.75 0.75 0.25 0.25 0.75 0.75 0.25 0.75 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 0.2131 1.06 1.2869 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 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 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 00000371C0602000000000000000000000000000000000000000000000000000000000000000001A000000000008048080000200000000000800801000000000000000000000010000000000120000000000000000000000010888000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-heptanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CATSNJVOTSVZJV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.104465066 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H14O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 114.104465066 8 0 0 0 0 0 0 0 1 -1