1,3-dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate

• ChemBase ID: 119111
• Molecular Formular: C15H24O5
• Molecular Mass: 284.34806
• Monoisotopic Mass: 284.16237387
• SMILES: C([C@@H]1[C@H](C(=O)CC1)CCCCC)(C(=O)OC)C(=O)OC
• Canonical SMILES: CCCCC[C@H]1C(=O)CC[C@@H]1C(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C15H24O5/c1-4-5-6-7-10-11(8-9-12(10)16)13(14(17)19-2)15(18)20-3/h10-11,13H,4-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: ROZSFNKSMIZYLM-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[(1S,2R)-3-oxo-2-pentylcyclopentyl]propanedioate
• Synonyms: dimethyl 2-((1S,2R)-3-oxo-2-pentylcyclopentyl)malonate

Database IDs

• PubChem SID: 162107313
• PubChem CID: 7060951

CALCULATED PROPERTIES

• Acid pKa: 16.04626
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2693663
• LogD (pH = 7.4): 3.2693663
• Log P: 2.8026996
• Molar Refractivity: 73.2698 cm^3
• Polarizability: 29.281761 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true