3121 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 26 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 26 8 4 5 8 11 6 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1 1 2 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 24 25 26 6.3301 5.4641 4.5981 3.732 4.5981 2.866 3.732 5.4641 2 3.732 4.5981 4.1306 3.3335 4.8101 5.2087 2.4675 3.2646 3.52 3.1215 2.31 1.4631 1.69 3.112 3.732 4.352 6.8671 0.5 2 0.5 1 -0.5 0.5 -1 1 1 -2 1.12 1.475 1.475 -1.0826 -0.3923 0.0251 0.0251 -0.4174 -1.1077 1.5369 1.31 0.4631 -2 -2.62 -2 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 93.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000800000D008080000208000002000800009008000000000000000000010000000000120000000040000400000000018880000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propylpentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propylpentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-propylvaleric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NIJJYAXOARWZEE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 144.115029749 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H16O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 144.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(CCC)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(CCC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 144.115029749 10 0 0 0 0 0 0 0 1 -1