2,6-dimethyl spiro[3.3]heptane-2,6-dicarboxylate

• ChemBase ID: 281171
• Molecular Formular: C11H16O4
• Molecular Mass: 212.24234
• Monoisotopic Mass: 212.10485899
• SMILES: C12(CC(C(=O)OC)C1)CC(C(=O)OC)C2
• Canonical SMILES: COC(=O)C1CC2(C1)CC(C2)C(=O)OC
• InChI: InChI=1S/C11H16O4/c1-14-9(12)7-3-11(4-7)5-8(6-11)10(13)15-2/h7-8H,3-6H2,1-2H3
• InChIKey: WDSRXUBJASECTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl spiro[3.3]heptane-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dimethyl spiro[3.3]heptane-2,6-dicarboxylate
• Synonyms: dimethyl spiro[3.3]heptane-2,6-dicarboxylate

Database IDs

• MDL Number: MFCD11099889
• PubChem SID: 180666702
• PubChem CID: 10262596

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0834608
• LogD (pH = 7.4): 1.0834608
• Log P: 1.0834608
• Molar Refractivity: 52.2445 cm^3
• Polarizability: 21.126787 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.827

Product Information

• Purity: 95%