2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid

C10H16F2O3 — CID 137475119

IUPAC2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid
SMILESCC(C)(C)C(=O)C(C)(C)C(F)(F)C(=O)O
InChIInChI=1S/C10H16F2O3/c1-8(2,3)6(13)9(4,5)10(11,12)7(14)15/h1-5H3,(H,14,15)
InChIKeyMJFJNQRGWOJUGT-UHFFFAOYSA-N
MW222.23 g/mol
LogP2.35
Rot. Bonds3

About 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid

2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid (PubChem CID 137475119) has the molecular formula C10H16F2O3 and a molecular weight of 222.23 g/mol. Its IUPAC name is 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid
PubChem CID137475119
Molecular FormulaC10H16F2O3
Molecular Weight222.23 g/mol
Exact Mass222.11
IUPAC Name2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid
SMILESCC(C)(C)C(=O)C(C)(C)C(F)(F)C(=O)O
InChIInChI=1S/C10H16F2O3/c1-8(2,3)6(13)9(4,5)10(11,12)7(14)15/h1-5H3,(H,14,15)
InChIKeyMJFJNQRGWOJUGT-UHFFFAOYSA-N
XLogP2.35
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid?
The IUPAC name of 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid (CID 137475119) is 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid.
What is the SMILES notation for 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid?
The canonical SMILES for 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid is CC(C)(C)C(=O)C(C)(C)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid?
The InChIKey is MJFJNQRGWOJUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O3/c1-8(2,3)6(13)9(4,5)10(11,12)7(14)15/h1-5H3,(H,14,15).
What are the key properties of 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid?
2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid has a molecular weight of 222.23 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3,3,5,5-tetramethyl-4-oxohexanoic acid is sourced from PubChem (CID 137475119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).