7798 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 8 9 8 9 6 8 12 13 7 9 14 15 10 16 17 11 18 19 20 21 22 23 24 25 1 1 2 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 23 24 25 5.4641 4.5981 6.3301 3.732 7.1962 2.866 8.0622 4.5981 6.3301 2 8.9282 4.1306 3.3335 7.5947 6.7976 2.4675 3.2646 7.6636 8.4607 2.31 1.4631 1.69 9.2382 9.4651 8.6182 0.75 -0.75 -0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 1.2869 1.06 0.2131 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 2021.10.14 124 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000000000000000000000000000000000000000000000000000000000000000001A000000000008008080000208000004000800009008000000000000000000010000000000100000000200000400000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butanoyl butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butanoic acid 1-oxobutyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butanoyl butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butanoyl butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butanoyl butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyric acid butyryl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YHASWHZGWUONAO-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 2021.10.14 158.094294304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H14O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)OC(=O)CCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)OC(=O)CCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 158.094294304 11 0 0 0 0 0 0 0 1 -1