2-chloro-2,6-dimethylheptane

• ChemBase ID: 80402
• Molecular Formular: C9H19Cl
• Molecular Mass: 162.70016
• Monoisotopic Mass: 162.11752829
• SMILES: ClC(CCCC(C)C)(C)C
• Canonical SMILES: CC(CCCC(Cl)(C)C)C
• InChI: InChI=1S/C9H19Cl/c1-8(2)6-5-7-9(3,4)10/h8H,5-7H2,1-4H3
• InChIKey: NJWHTGOVVVUUSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,6-dimethylheptane
• IUPAC Traditional name: 2-chloro-2,6-dimethylheptane
• Synonyms: 2-chloro-2,6-dimethylheptane

Database IDs

• MDL Number: MFCD00177950
• PubChem SID: 162067522
• PubChem CID: 2776082

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0332217
• LogD (pH = 7.4): 4.0332217
• Log P: 4.0332217
• Molar Refractivity: 47.9935 cm^3
• Polarizability: 19.124395 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true