2-{1,5-dimethyl-4,7-dioxotricyclo[4.4.0.02,8]decan-8-yl}propanoic acid

• ChemBase ID: 129379
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: O=C(O)C(C12C(=O)C3C(C(=O)CC1C3(CC2)C)C)C
• Canonical SMILES: OC(=O)C(C12CCC3(C2CC(=O)C(C3C1=O)C)C)C
• InChI: InChI=1S/C15H20O4/c1-7-9(16)6-10-14(3)4-5-15(10,8(2)13(18)19)12(17)11(7)14/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)
• InChIKey: UNPYYTKZOHYHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1,5-dimethyl-4,7-dioxotricyclo[4.4.0.0^2,^8]decan-8-yl}propanoic acid
• IUPAC Traditional name: santonic acid
• Synonyms: Santonic acid

Database IDs

• PubChem SID: 162223673
• PubChem CID: 283654
• Chemspider ID: 249878
• Wikipedia Title: Santonic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.3382645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91907895
• LogD (pH = 7.4): -0.8269108
• Log P: 2.1078963
• Molar Refractivity: 67.9221 cm^3
• Polarizability: 26.87865 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 °C
• Density: 1.184 g cm^-3