2,2,4,4,6,6-hexamethylheptane

• ChemBase ID: 85014
• Molecular Formular: C13H28
• Molecular Mass: 184.36142
• Monoisotopic Mass: 184.2191009
• SMILES: CC(CC(C)(C)C)(CC(C)(C)C)C
• Canonical SMILES: CC(CC(C)(C)C)(CC(C)(C)C)C
• InChI: InChI=1S/C13H28/c1-11(2,3)9-13(7,8)10-12(4,5)6/h9-10H2,1-8H3
• InChIKey: LIMYLTFOQJHNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,4,6,6-hexamethylheptane
• IUPAC Traditional name: 2,2,4,4,6,6-hexamethylheptane
• Synonyms: 2,2,4,4,6,6-hexamethylheptane

Database IDs

• MDL Number: MFCD00220575
• PubChem SID: 162072130
• PubChem CID: 2795065

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.336905
• LogD (pH = 7.4): 5.336905
• Log P: 5.336905
• Molar Refractivity: 61.0803 cm^3
• Polarizability: 24.757622 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false