1,1-dimethyl 3-methylcyclobutane-1,1-dicarboxylate

• ChemBase ID: 248090
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C1(C(=O)OC)(C(=O)OC)CC(C1)C
• Canonical SMILES: COC(=O)C1(CC(C1)C)C(=O)OC
• InChI: InChI=1S/C9H14O4/c1-6-4-9(5-6,7(10)12-2)8(11)13-3/h6H,4-5H2,1-3H3
• InChIKey: MHKACAGZTCUQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl 3-methylcyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-dimethyl 3-methylcyclobutane-1,1-dicarboxylate
• Synonyms: 1,1-dimethyl 3-methylcyclobutane-1,1-dicarboxylate

Database IDs

• MDL Number: MFCD21122006
• PubChem SID: 164304000
• PubChem CID: 64994937

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3275332
• LogD (pH = 7.4): 1.3275332
• Log P: 1.3275332
• Molar Refractivity: 44.9489 cm^3
• Polarizability: 18.185108 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.401

Product Information

• Purity: 95%