3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid

C13H22F2O4 — CID 58413447

IUPAC3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid
SMILESCCCC(C)(CC)C(=O)OC(CC)C(F)(F)C(=O)O
InChIInChI=1S/C13H22F2O4/c1-5-8-12(4,7-3)11(18)19-9(6-2)13(14,15)10(16)17/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyBOVCPQRWRQXMMA-UHFFFAOYSA-N
MW280.31 g/mol
LogP3.24
Rot. Bonds8

About 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid

3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid (PubChem CID 58413447) has the molecular formula C13H22F2O4 and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid
PubChem CID58413447
Molecular FormulaC13H22F2O4
Molecular Weight280.31 g/mol
Exact Mass280.15
IUPAC Name3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid
SMILESCCCC(C)(CC)C(=O)OC(CC)C(F)(F)C(=O)O
InChIInChI=1S/C13H22F2O4/c1-5-8-12(4,7-3)11(18)19-9(6-2)13(14,15)10(16)17/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyBOVCPQRWRQXMMA-UHFFFAOYSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid?
The IUPAC name of 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid (CID 58413447) is 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid.
What is the SMILES notation for 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid?
The canonical SMILES for 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid is CCCC(C)(CC)C(=O)OC(CC)C(F)(F)C(=O)O.
What is the InChIKey of 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid?
The InChIKey is BOVCPQRWRQXMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O4/c1-5-8-12(4,7-3)11(18)19-9(6-2)13(14,15)10(16)17/h9H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid?
3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid has a molecular weight of 280.31 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-2-methylpentanoyl)oxy-2,2-difluoropentanoic acid is sourced from PubChem (CID 58413447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).