2-methyl-3H-furan-2-carboxylic acid

C6H8O3 — CID 14923240

IUPAC2-methyl-3H-furan-2-carboxylic acid
SMILESCC1(C(=O)O)CC=CO1
InChIInChI=1S/C6H8O3/c1-6(5(7)8)3-2-4-9-6/h2,4H,3H2,1H3,(H,7,8)
InChIKeyQGXJTDHPWUQRFT-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.76
Rot. Bonds1

About 2-methyl-3H-furan-2-carboxylic acid

2-methyl-3H-furan-2-carboxylic acid (PubChem CID 14923240) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2-methyl-3H-furan-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3H-furan-2-carboxylic acid
PubChem CID14923240
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2-methyl-3H-furan-2-carboxylic acid
SMILESCC1(C(=O)O)CC=CO1
InChIInChI=1S/C6H8O3/c1-6(5(7)8)3-2-4-9-6/h2,4H,3H2,1H3,(H,7,8)
InChIKeyQGXJTDHPWUQRFT-UHFFFAOYSA-N
XLogP0.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3H-furan-2-carboxylic acid?
The IUPAC name of 2-methyl-3H-furan-2-carboxylic acid (CID 14923240) is 2-methyl-3H-furan-2-carboxylic acid.
What is the SMILES notation for 2-methyl-3H-furan-2-carboxylic acid?
The canonical SMILES for 2-methyl-3H-furan-2-carboxylic acid is CC1(C(=O)O)CC=CO1.
What is the InChIKey of 2-methyl-3H-furan-2-carboxylic acid?
The InChIKey is QGXJTDHPWUQRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-6(5(7)8)3-2-4-9-6/h2,4H,3H2,1H3,(H,7,8).
What are the key properties of 2-methyl-3H-furan-2-carboxylic acid?
2-methyl-3H-furan-2-carboxylic acid has a molecular weight of 128.13 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-furan-2-carboxylic acid is sourced from PubChem (CID 14923240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).