3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid

C6H6O5 — CID 66671980

IUPAC3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid
SMILESCC1OC(=O)C(C(=O)O)=C1O
InChIInChI=1S/C6H6O5/c1-2-4(7)3(5(8)9)6(10)11-2/h2,7H,1H3,(H,8,9)
InChIKeyJYPHXXVAMKRUHK-UHFFFAOYSA-N
MW158.11 g/mol
LogP-0.17
Rot. Bonds1

About 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid

3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid (PubChem CID 66671980) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid
PubChem CID66671980
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid
SMILESCC1OC(=O)C(C(=O)O)=C1O
InChIInChI=1S/C6H6O5/c1-2-4(7)3(5(8)9)6(10)11-2/h2,7H,1H3,(H,8,9)
InChIKeyJYPHXXVAMKRUHK-UHFFFAOYSA-N
XLogP-0.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Acetyl-5-methyltetronic acid
CID 54689135
Methyl 4-hydroxy-2-oxo-2,5-dihydrofuran-3-carboxylate
CID 54677706
(4R)-2,4-dimethyl-5-oxo-2,5-dihydrofuran-3-carboxylic acid
CID 92259541
(4S)-2,4-dimethyl-5-oxo-2,5-dihydrofuran-3-carboxylic acid
CID 92259590
2(5H)-Furanone, 4-hydroxy-3,5-dimethyl-
CID 54698897
3-Furancarboxylic acid, 2,5-dihydro-4-hydroxy-2-oxo-, methyl ester, sodium salt (1:1)
CID 68475087
Mitrafungidione
CID 170989942
(S)-3-acetyl-4-hydroxy-5-methylfuran-2(5H)-one
CID 54684874
2-Acetyltetronic acid
CID 54689134
ethyl 2-(2-ethoxy-2-oxoethyl)-3-hydroxy-5-oxo-2H-furan-4-carboxylate
CID 145810718
(2R)-3-hydroxy-2,4-dimethyl-2H-furan-5-one
CID 129396758
2-(4-acetyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
CID 60171516

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid?
The IUPAC name of 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid (CID 66671980) is 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid?
The canonical SMILES for 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid is CC1OC(=O)C(C(=O)O)=C1O.
What is the InChIKey of 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid?
The InChIKey is JYPHXXVAMKRUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O5/c1-2-4(7)3(5(8)9)6(10)11-2/h2,7H,1H3,(H,8,9).
What are the key properties of 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid?
3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid has a molecular weight of 158.11 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-5-oxo-2H-furan-4-carboxylic acid is sourced from PubChem (CID 66671980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).