1-(2-cyanoethyl)-3-methyl-2-oxocyclopentane-1-carboxylic acid

• ChemBase ID: 286551
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C1(C(=O)C(CC1)C)(C(=O)O)CCC#N
• Canonical SMILES: N#CCCC1(CCC(C1=O)C)C(=O)O
• InChI: InChI=1S/C10H13NO3/c1-7-3-5-10(8(7)12,9(13)14)4-2-6-11/h7H,2-5H2,1H3,(H,13,14)
• InChIKey: VPMRQSRFUCYZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanoethyl)-3-methyl-2-oxocyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-cyanoethyl)-3-methyl-2-oxocyclopentane-1-carboxylic acid
• Synonyms: 1-(2-cyanoethyl)-3-methyl-2-oxocyclopentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD21602837
• PubChem SID: 180672082
• PubChem CID: 73994893

CALCULATED PROPERTIES

• Acid pKa: 2.4946358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3879824
• LogD (pH = 7.4): -2.0074213
• Log P: 1.5041494
• Molar Refractivity: 48.8603 cm^3
• Polarizability: 18.924658 Å^3
• Polar Surface Area: 78.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.184

Product Information

• Purity: 95%