3-acetyloxy-2,2-difluoro-4-methylpentanoic acid

C8H12F2O4 — CID 164747279

IUPAC3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
SMILESCC(=O)OC(C(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O4/c1-4(2)6(14-5(3)11)8(9,10)7(12)13/h4,6H,1-3H3,(H,12,13)
InChIKeyBDPLMKKDYKYQED-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.29
Rot. Bonds4

About 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid

3-acetyloxy-2,2-difluoro-4-methylpentanoic acid (PubChem CID 164747279) has the molecular formula C8H12F2O4 and a molecular weight of 210.18 g/mol. Its IUPAC name is 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
PubChem CID164747279
Molecular FormulaC8H12F2O4
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Name3-acetyloxy-2,2-difluoro-4-methylpentanoic acid
SMILESCC(=O)OC(C(C)C)C(F)(F)C(=O)O
InChIInChI=1S/C8H12F2O4/c1-4(2)6(14-5(3)11)8(9,10)7(12)13/h4,6H,1-3H3,(H,12,13)
InChIKeyBDPLMKKDYKYQED-UHFFFAOYSA-N
XLogP1.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid?
The IUPAC name of 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid (CID 164747279) is 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid.
What is the SMILES notation for 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid?
The canonical SMILES for 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid is CC(=O)OC(C(C)C)C(F)(F)C(=O)O.
What is the InChIKey of 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid?
The InChIKey is BDPLMKKDYKYQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O4/c1-4(2)6(14-5(3)11)8(9,10)7(12)13/h4,6H,1-3H3,(H,12,13).
What are the key properties of 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid?
3-acetyloxy-2,2-difluoro-4-methylpentanoic acid has a molecular weight of 210.18 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2,2-difluoro-4-methylpentanoic acid is sourced from PubChem (CID 164747279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).