3-chloro-2,2-dimethylpropyl 4-chlorobutanoate

• ChemBase ID: 79187
• Molecular Formular: C9H16Cl2O2
• Molecular Mass: 227.12814
• Monoisotopic Mass: 226.05273511
• SMILES: O=C(OCC(CCl)(C)C)CCCCl
• Canonical SMILES: ClCCCC(=O)OCC(CCl)(C)C
• InChI: InChI=1S/C9H16Cl2O2/c1-9(2,6-11)7-13-8(12)4-3-5-10/h3-7H2,1-2H3
• InChIKey: PZYUSKUELFHWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2-dimethylpropyl 4-chlorobutanoate
• IUPAC Traditional name: 3-chloro-2,2-dimethylpropyl 4-chlorobutanoate
• Synonyms: 3-chloro-2,2-dimethylpropyl 4-chlorobutanoate

Database IDs

• MDL Number: MFCD00117810
• PubChem SID: 162043950
• PubChem CID: 2774807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.681691
• LogD (pH = 7.4): 2.681691
• Log P: 2.681691
• Molar Refractivity: 54.5884 cm^3
• Polarizability: 21.796335 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true