1,4-dichloro-4-methylpentane

• ChemBase ID: 79675
• Molecular Formular: C6H12Cl2
• Molecular Mass: 155.06548
• Monoisotopic Mass: 154.03160574
• SMILES: ClC(CCCCl)(C)C
• Canonical SMILES: ClCCCC(Cl)(C)C
• InChI: InChI=1S/C6H12Cl2/c1-6(2,8)4-3-5-7/h3-5H2,1-2H3
• InChIKey: QMQDOJKBGXQCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-4-methylpentane
• IUPAC Traditional name: 1,4-dichloro-4-methylpentane
• Synonyms: 1,4-dichloro-4-methylpentane

Database IDs

• MDL Number: MFCD00204041
• PubChem SID: 162044438
• PubChem CID: 2775315

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7749786
• LogD (pH = 7.4): 2.7749786
• Log P: 2.7749786
• Molar Refractivity: 39.2226 cm^3
• Polarizability: 15.445593 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true