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 7 14 15 6 12 13 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 3.732 2.866 5.4641 3.732 2 4.5981 4.8101 5.2087 4.1306 3.3335 3.52 3.1215 2.4675 3.2646 3.112 3.732 4.352 2.31 1.4631 1.69 6.8671 0.5 2 0.5 1 -0.5 -1 0.5 1 -2 1 1.12 -1.0826 -0.3923 1.475 1.475 -0.4174 -1.1077 0.0251 0.0251 -2 -2.62 -2 1.5369 1.31 0.4631 0.81 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 93.4 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0703000000000000000000000000000000000000000000000000000000000000000001A00000800000D008080000208000002000800009008000000000000000000010000000000120000000040000400000000018880000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-propylpentanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-propylpentanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-propylpentanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-propylpentanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-propylvaleric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NIJJYAXOARWZEE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.11503 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H16O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.21144 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC(CCC)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCC(CCC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 144.11503 10 0 0 0 0 0 0 0 1 1