1,1-bis(propan-2-yl) 3,3-dimethoxycyclobutane-1,1-dicarboxylate

• ChemBase ID: 63276
• Molecular Formular: C14H24O6
• Molecular Mass: 288.33676
• Monoisotopic Mass: 288.15728849
• SMILES: C1(CC(OC)(OC)C1)(C(=O)OC(C)C)C(=O)OC(C)C
• Canonical SMILES: COC1(OC)CC(C1)(C(=O)OC(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C14H24O6/c1-9(2)19-11(15)13(12(16)20-10(3)4)7-14(8-13,17-5)18-6/h9-10H,7-8H2,1-6H3
• InChIKey: SZJMXTBKYMLPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-bis(propan-2-yl) 3,3-dimethoxycyclobutane-1,1-dicarboxylate
• IUPAC Traditional name: 1,1-diisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
• Synonyms: Diisopropyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate

Database IDs

• CAS Number: 115118-68-8
• MDL Number: MFCD06742779
• PubChem SID: 162029015
• PubChem CID: 4913359

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8397276
• LogD (pH = 7.4): 1.8397276
• Log P: 1.8397276
• Molar Refractivity: 71.5951 cm^3
• Polarizability: 28.79626 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%