2,2-dimethylheptane

• ChemBase ID: 112321
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCCCCC(C)(C)C
• Canonical SMILES: CCCCCC(C)(C)C
• InChI: InChI=1S/C9H20/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3
• InChIKey: PSABUFWDVWCFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylheptane
• IUPAC Traditional name: 2,2-dimethylheptane
• Synonyms: 2,2-DIMETHYLHEPTANE

Database IDs

• CAS Number: 3074-71-3
• PubChem SID: 162097233
• PubChem CID: 14062

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1627727
• LogD (pH = 7.4): 4.1627727
• Log P: 4.1627727
• Molar Refractivity: 43.0329 cm^3
• Polarizability: 17.36981 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223499

MP Biomedicals Rare Chemical collection