2,2-dimethylheptan-3-ol

• ChemBase ID: 111852
• Molecular Formular: C9H20O
• Molecular Mass: 144.2545
• Monoisotopic Mass: 144.15141526
• SMILES: CCCCC(O)C(C)(C)C
• Canonical SMILES: CCCCC(C(C)(C)C)O
• InChI: InChI=1S/C9H20O/c1-5-6-7-8(10)9(2,3)4/h8,10H,5-7H2,1-4H3
• InChIKey: QENWAAAGDINHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylheptan-3-ol
• IUPAC Traditional name: 2,2-dimethylheptan-3-ol
• Synonyms: 2,2-DIMETHYL-3-HEPTANOL

Database IDs

• CAS Number: 19549-70-3
• PubChem SID: 162096791
• PubChem CID: 140543

CALCULATED PROPERTIES

• Acid pKa: 19.408382
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9319615
• LogD (pH = 7.4): 2.9319618
• Log P: 2.9319618
• Molar Refractivity: 44.5484 cm^3
• Polarizability: 17.937511 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221353

MP Biomedicals Rare Chemical collection