6-(methoxycarbonyl)spiro[3.3]heptane-2-carboxylic acid

• ChemBase ID: 65323
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: C12(CC(C1)C(=O)O)CC(C2)C(=O)OC
• Canonical SMILES: COC(=O)C1CC2(C1)CC(C2)C(=O)O
• InChI: InChI=1S/C10H14O4/c1-14-9(13)7-4-10(5-7)2-6(3-10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
• InChIKey: NNVZYAFUSDVQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxycarbonyl)spiro[3.3]heptane-2-carboxylic acid
• IUPAC Traditional name: 6-(methoxycarbonyl)spiro[3.3]heptane-2-carboxylic acid
• Synonyms: Spiro[3.3]heptane-2,6-dicarboxylic acid monomethyl ester

Database IDs

• CAS Number: 10481-25-1
• MDL Number: MFCD13195611
• PubChem SID: 162031062
• PubChem CID: 10442709

CALCULATED PROPERTIES

• Acid pKa: 4.228985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.35372627
• LogD (pH = 7.4): -2.07596
• Log P: 0.9375667
• Molar Refractivity: 47.4754 cm^3
• Polarizability: 19.06304 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%