7991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 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 17 7 4 5 8 9 6 10 11 7 12 13 14 15 16 1 1 2 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 2.5369 3.403 5.135 6.001 4.269 6.8671 3.403 4.7365 5.5335 6.3996 5.6025 4.6675 3.8705 6.5571 7.404 7.1771 2 0.75 -0.75 0.25 0.75 0.75 0.25 0.25 -0.2249 -0.2249 1.225 1.225 1.225 1.225 -0.2869 -0.06 0.7869 0.44 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 59.1 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A000008000008008080000208000002000800009008000000000000000000010000000000120000000040000400000000008800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 pentanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 pentanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 pentanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 pentanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 valeric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NQPDZGIKBAWPEJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 102.06808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C5H10O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 102.1317 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(=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 2011.09.13 102.06808 7 0 0 0 0 0 0 0 1 1