5-methyl-4-oxopyran-2-carboxylic acid

C7H6O4 — CID 88554614

IUPAC5-methyl-4-oxopyran-2-carboxylic acid
SMILESCc1coc(C(=O)O)cc1=O
InChIInChI=1S/C7H6O4/c1-4-3-11-6(7(9)10)2-5(4)8/h2-3H,1H3,(H,9,10)
InChIKeyJNSKYJXGAXMLLS-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.65
Rot. Bonds1

About 5-methyl-4-oxopyran-2-carboxylic acid

5-methyl-4-oxopyran-2-carboxylic acid (PubChem CID 88554614) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 5-methyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxopyran-2-carboxylic acid
PubChem CID88554614
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name5-methyl-4-oxopyran-2-carboxylic acid
SMILESCc1coc(C(=O)O)cc1=O
InChIInChI=1S/C7H6O4/c1-4-3-11-6(7(9)10)2-5(4)8/h2-3H,1H3,(H,9,10)
InChIKeyJNSKYJXGAXMLLS-UHFFFAOYSA-N
XLogP0.65
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Comenic acid
CID 68139
Comanic Acid
CID 12305536
5-Methoxy-4-oxo-4H-pyran-2-carboxylic acid
CID 11992679
5,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acid
CID 2786724
[6-(Hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate
CID 14089160
4h-Pyranic acid
CID 18395243
Hydroxypenicillic acid
CID 138376412
Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid
CID 171935621
Sodium 6-methyl-4-oxopyran-2-carboxylic acid
CID 54604056
6-Methyl-4-oxo-4H-pyran-2-carboxylic acid
CID 422942
3,5-Dimethyl-4-oxo-4H-pyran-2-carboxylic acid
CID 10909944
5-Methyl-4-oxofuran-2-carboxylic acid
CID 20296517

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5-methyl-4-oxopyran-2-carboxylic acid (CID 88554614) is 5-methyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxopyran-2-carboxylic acid is Cc1coc(C(=O)O)cc1=O.
What is the InChIKey of 5-methyl-4-oxopyran-2-carboxylic acid?
The InChIKey is JNSKYJXGAXMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-4-3-11-6(7(9)10)2-5(4)8/h2-3H,1H3,(H,9,10).
What are the key properties of 5-methyl-4-oxopyran-2-carboxylic acid?
5-methyl-4-oxopyran-2-carboxylic acid has a molecular weight of 154.12 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 88554614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).