3-(methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid

• ChemBase ID: 249337
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: COC(=O)C12CC(C1)(C(=O)O)C2
• Canonical SMILES: COC(=O)C12CC(C1)(C2)C(=O)O
• InChI: InChI=1S/C8H10O4/c1-12-6(11)8-2-7(3-8,4-8)5(9)10/h2-4H2,1H3,(H,9,10)
• InChIKey: UJZHYIMESNWEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid
• Synonyms: 3-(methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Database IDs

• PubChem SID: 164305247
• PubChem CID: 15579850

CALCULATED PROPERTIES

• Acid pKa: 3.9572637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97716117
• LogD (pH = 7.4): -2.6096752
• Log P: 0.5733918
• Molar Refractivity: 38.2517 cm^3
• Polarizability: 15.428952 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%