1,2-dimethyl cyclobut-1-ene-1,2-dicarboxylate

• ChemBase ID: 246363
• Molecular Formular: C8H10O4
• Molecular Mass: 170.1626
• Monoisotopic Mass: 170.0579088
• SMILES: C1(=C(C(=O)OC)CC1)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(CC1)C(=O)OC
• InChI: InChI=1S/C8H10O4/c1-11-7(9)5-3-4-6(5)8(10)12-2/h3-4H2,1-2H3
• InChIKey: YCWIAJMHYRJHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl cyclobut-1-ene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl cyclobut-1-ene-1,2-dicarboxylate
• Synonyms: 1,2-dimethyl cyclobut-1-ene-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD12761240
• PubChem SID: 164302273
• PubChem CID: 317455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0449156
• LogD (pH = 7.4): 1.0449156
• Log P: 1.0449156
• Molar Refractivity: 41.0572 cm^3
• Polarizability: 16.112072 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%