5-ethyl-3-methylheptane-2,4-diol

• ChemBase ID: 107177
• Molecular Formular: C10H22O2
• Molecular Mass: 174.28048
• Monoisotopic Mass: 174.16197994
• SMILES: CCC(CC)C(O)C(C)C(C)O
• Canonical SMILES: CCC(C(C(C(O)C)C)O)CC
• InChI: InChI=1S/C10H22O2/c1-5-9(6-2)10(12)7(3)8(4)11/h7-12H,5-6H2,1-4H3
• InChIKey: KIVFFJJOSJSITG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-methylheptane-2,4-diol
• IUPAC Traditional name: 5-ethyl-3-methylheptane-2,4-diol
• Synonyms: 5-ETHYL-3-METHYL-2,4-HEPTANEDIOL

Database IDs

• CAS Number: 7748-39-2
• PubChem SID: 162093168
• PubChem CID: 247485

CALCULATED PROPERTIES

• Acid pKa: 14.521881
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9403868
• LogD (pH = 7.4): 1.9403868
• Log P: 1.9403868
• Molar Refractivity: 50.870598 cm^3
• Polarizability: 20.385025 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202842

MP Biomedicals Rare Chemical collection