4-methylfuran-3-carboxylic acid

C6H6O3 — CID 14779340

IUPAC4-methylfuran-3-carboxylic acid
SMILESCc1cocc1C(=O)O
InChIInChI=1S/C6H6O3/c1-4-2-9-3-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKeyXOEFJYKFWPVPNZ-UHFFFAOYSA-N
MW126.11 g/mol
LogP1.29
Rot. Bonds1

About 4-methylfuran-3-carboxylic acid

4-methylfuran-3-carboxylic acid (PubChem CID 14779340) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 4-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-methylfuran-3-carboxylic acid
PubChem CID14779340
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name4-methylfuran-3-carboxylic acid
SMILESCc1cocc1C(=O)O
InChIInChI=1S/C6H6O3/c1-4-2-9-3-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKeyXOEFJYKFWPVPNZ-UHFFFAOYSA-N
XLogP1.29
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylfuran-3-carboxylic acid?
The IUPAC name of 4-methylfuran-3-carboxylic acid (CID 14779340) is 4-methylfuran-3-carboxylic acid.
What is the SMILES notation for 4-methylfuran-3-carboxylic acid?
The canonical SMILES for 4-methylfuran-3-carboxylic acid is Cc1cocc1C(=O)O.
What is the InChIKey of 4-methylfuran-3-carboxylic acid?
The InChIKey is XOEFJYKFWPVPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-4-2-9-3-5(4)6(7)8/h2-3H,1H3,(H,7,8).
What are the key properties of 4-methylfuran-3-carboxylic acid?
4-methylfuran-3-carboxylic acid has a molecular weight of 126.11 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylfuran-3-carboxylic acid is sourced from PubChem (CID 14779340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).