3-methyl-octahydropentalene-1-carboxylic acid

• ChemBase ID: 112220
• Molecular Formular: C10H16O2
• Molecular Mass: 168.23284
• Monoisotopic Mass: 168.11502975
• SMILES: CC1CC(C2CCCC12)C(=O)O
• Canonical SMILES: OC(=O)C1CC(C2C1CCC2)C
• InChI: InChI=1S/C10H16O2/c1-6-5-9(10(11)12)8-4-2-3-7(6)8/h6-9H,2-5H2,1H3,(H,11,12)
• InChIKey: ALROYFVGHBWREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-octahydropentalene-1-carboxylic acid
• IUPAC Traditional name: 3-methyl-octahydropentalene-1-carboxylic acid
• Synonyms: OCTAHYDRO-3-METHYL-1-PENTALENE CARBOXYLIC ACID

Database IDs

• CAS Number: 28645-03-6
• PubChem SID: 162097287
• PubChem CID: 34299

CALCULATED PROPERTIES

• Acid pKa: 4.7973523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5069162
• LogD (pH = 7.4): -0.2676639
• Log P: 2.287488
• Molar Refractivity: 45.6895 cm^3
• Polarizability: 18.20762 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222964

MP Biomedicals Rare Chemical collection