tert-butyl 4,4,5,5-tetrachlorospiro[2.2]pentane-1-carboxylate

• ChemBase ID: 85289
• Molecular Formular: C10H12Cl4O2
• Molecular Mass: 306.01308
• Monoisotopic Mass: 303.95914034
• SMILES: O(C(=O)C1C2(C1)C(C2(Cl)Cl)(Cl)Cl)C(C)(C)C
• Canonical SMILES: O=C(C1CC21C(C2(Cl)Cl)(Cl)Cl)OC(C)(C)C
• InChI: InChI=1S/C10H12Cl4O2/c1-7(2,3)16-6(15)5-4-8(5)9(11,12)10(8,13)14/h5H,4H2,1-3H3
• InChIKey: DXCZUYDOAQRWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4,4,5,5-tetrachlorospiro[2.2]pentane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4,4,5,5-tetrachlorospiro[2.2]pentane-1-carboxylate
• Synonyms: tert-butyl 4,4,5,5-tetrachlorospiro[2.2]pentane-1-carboxylate

Database IDs

• MDL Number: MFCD01566983
• PubChem SID: 162072405
• PubChem CID: 44119049

CALCULATED PROPERTIES

• Acid pKa: 19.733097
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.125501
• LogD (pH = 7.4): 4.125501
• Log P: 4.125501
• Molar Refractivity: 65.6471 cm^3
• Polarizability: 26.073872 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true