2,2,4-trimethyl-5-oxofuran-3-carboxylic acid

C8H10O4 — CID 593247

IUPAC2,2,4-trimethyl-5-oxofuran-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-5(6(9)10)8(2,3)12-7(4)11/h1-3H3,(H,9,10)
InChIKeyUSFSSAXKIADPGS-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.72
Rot. Bonds1

About 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid

2,2,4-trimethyl-5-oxofuran-3-carboxylic acid (PubChem CID 593247) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-5-oxofuran-3-carboxylic acid
PubChem CID593247
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2,2,4-trimethyl-5-oxofuran-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(C)(C)OC1=O
InChIInChI=1S/C8H10O4/c1-4-5(6(9)10)8(2,3)12-7(4)11/h1-3H3,(H,9,10)
InChIKeyUSFSSAXKIADPGS-UHFFFAOYSA-N
XLogP0.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid?
The IUPAC name of 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid (CID 593247) is 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid.
What is the SMILES notation for 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid?
The canonical SMILES for 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid is CC1=C(C(=O)O)C(C)(C)OC1=O.
What is the InChIKey of 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid?
The InChIKey is USFSSAXKIADPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5(6(9)10)8(2,3)12-7(4)11/h1-3H3,(H,9,10).
What are the key properties of 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid?
2,2,4-trimethyl-5-oxofuran-3-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-5-oxofuran-3-carboxylic acid is sourced from PubChem (CID 593247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).