tricyclo[5.2.1.0^{2,6}]deca-3,8-diene-4,8-dicarboxylic acid

• ChemBase ID: 109670
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: OC(=O)C1=CC2C3CC(C2C1)C(=C3)C(=O)O
• Canonical SMILES: OC(=O)C1=CC2C(C1)C1CC2C=C1C(=O)O
• InChI: InChI=1S/C12H12O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h2-3,5,7-9H,1,4H2,(H,13,14)(H,15,16)
• InChIKey: HOEKWXIIQMHCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclo[5.2.1.0^{2,6}]deca-3,8-diene-4,8-dicarboxylic acid
• IUPAC Traditional name: tricyclo[5.2.1.0^{2,6}]deca-3,8-diene-4,8-dicarboxylic acid
• Synonyms: DICYCLOPENTADIENEDICARBOXYLIC ACID IN HEPTANE

Database IDs

• CAS Number: 37995-02-1
• PubChem SID: 162090479
• PubChem CID: 296887

CALCULATED PROPERTIES

• Acid pKa: 3.9575317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3941544
• LogD (pH = 7.4): -4.84817
• Log P: 1.034301
• Molar Refractivity: 56.4276 cm^3
• Polarizability: 21.263042 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212123

MP Biomedicals Rare Chemical collection