1-chloro-4-methylpentane

• ChemBase ID: 80418
• Molecular Formular: C6H13Cl
• Molecular Mass: 120.62042
• Monoisotopic Mass: 120.0705781
• SMILES: ClCCCC(C)C
• Canonical SMILES: ClCCCC(C)C
• InChI: InChI=1S/C6H13Cl/c1-6(2)4-3-5-7/h6H,3-5H2,1-2H3
• InChIKey: QUKRJOOWAUJXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methylpentane
• IUPAC Traditional name: 1-chloro-4-methylpentane
• Synonyms: 1-chloro-4-methylpentane

Database IDs

• MDL Number: MFCD00045304
• PubChem SID: 162067538
• PubChem CID: 523764

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8915017
• LogD (pH = 7.4): 2.8915017
• Log P: 2.8915017
• Molar Refractivity: 34.3355 cm^3
• Polarizability: 13.593822 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true