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

C8H10O4 — CID 3720797

IUPAC4,5,5-trimethyl-2-oxofuran-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)OC1(C)C
InChIInChI=1S/C8H10O4/c1-4-5(6(9)10)7(11)12-8(4,2)3/h1-3H3,(H,9,10)
InChIKeyWDBWMWDAYBDTOO-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.72
Rot. Bonds1

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

4,5,5-trimethyl-2-oxofuran-3-carboxylic acid (PubChem CID 3720797) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid.

Molecular Properties

Compound Name4,5,5-trimethyl-2-oxofuran-3-carboxylic acid
PubChem CID3720797
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4,5,5-trimethyl-2-oxofuran-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(=O)OC1(C)C
InChIInChI=1S/C8H10O4/c1-4-5(6(9)10)7(11)12-8(4,2)3/h1-3H3,(H,9,10)
InChIKeyWDBWMWDAYBDTOO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid?
The IUPAC name of 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid (CID 3720797) is 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid.
What is the SMILES notation for 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid?
The canonical SMILES for 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid is CC1=C(C(=O)O)C(=O)OC1(C)C.
What is the InChIKey of 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid?
The InChIKey is WDBWMWDAYBDTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-5(6(9)10)7(11)12-8(4,2)3/h1-3H3,(H,9,10).
What are the key properties of 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid?
4,5,5-trimethyl-2-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 4,5,5-trimethyl-2-oxofuran-3-carboxylic acid is sourced from PubChem (CID 3720797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).