2,4-dimethylpent-1-en-3-ol

• ChemBase ID: 112876
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CC(C)C(O)C(=C)C
• Canonical SMILES: CC(C(C(=C)C)O)C
• InChI: InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h6-8H,1H2,2-4H3
• InChIKey: DWLSOADTNMPXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpent-1-en-3-ol
• IUPAC Traditional name: 2,4-dimethylpent-1-en-3-ol
• Synonyms: 2,4-DIMETHYL-1-PENTENE-3-OL

Database IDs

• CAS Number: 19781-54-5
• PubChem SID: 162097655
• PubChem CID: 140606

CALCULATED PROPERTIES

• Acid pKa: 18.494406
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7601042
• LogD (pH = 7.4): 1.7601043
• Log P: 1.7601043
• Molar Refractivity: 35.1204 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05226357

MP Biomedicals Rare Chemical collection