2,5-dimethylheptane

• ChemBase ID: 112324
• Molecular Formular: C9H20
• Molecular Mass: 128.2551
• Monoisotopic Mass: 128.15650064
• SMILES: CCC(C)CCC(C)C
• Canonical SMILES: CCC(CCC(C)C)C
• InChI: InChI=1S/C9H20/c1-5-9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3
• InChIKey: HQZHQNKZOYIKQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylheptane
• IUPAC Traditional name: heptane, 2,5-dimethyl-
• Synonyms: 2,5-DIMETHYL HEPTANE

Database IDs

• CAS Number: 2216-30-0
• PubChem SID: 162097374
• PubChem CID: 16662

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.149745
• LogD (pH = 7.4): 4.149745
• Log P: 4.149745
• Molar Refractivity: 43.1064 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 - 05223504

MP Biomedicals Rare Chemical collection