4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid

C7H8O4 — CID 90979057

IUPAC4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid
SMILESCC1=C(C(=O)O)OC=CC1O
InChIInChI=1S/C7H8O4/c1-4-5(8)2-3-11-6(4)7(9)10/h2-3,5,8H,1H3,(H,9,10)
InChIKeyQGNTUJYGIPDNHB-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.25
Rot. Bonds1

About 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid

4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid (PubChem CID 90979057) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid
PubChem CID90979057
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid
SMILESCC1=C(C(=O)O)OC=CC1O
InChIInChI=1S/C7H8O4/c1-4-5(8)2-3-11-6(4)7(9)10/h2-3,5,8H,1H3,(H,9,10)
InChIKeyQGNTUJYGIPDNHB-UHFFFAOYSA-N
XLogP0.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4H-pyran-2,3-dicarboxylic acid
CID 23450472
3-Cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid
CID 54225191
4-oxo-5-[(E)-pent-1-enyl]pyran-2-carboxylic acid
CID 59364493
(4R)-4-hydroxy-3-methoxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 68010278
4-Oxo-5-pent-1-enylpyran-2-carboxylic acid
CID 72271209
4-Hydroxy-2,3-dimethoxy-5-methylcyclohexa-2,5-dien-1-one
CID 86124831
5-Methyl-4-oxopyran-2-carboxylic acid
CID 88554614
3-Methyl-4-oxopyran-2-carboxylic acid
CID 89390568
3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 123309682
3-(2-methylpropoxy)-4H-pyran-2-carboxylic acid
CID 141687326
3-Hydroxy-4-methylidenepyran-2-carboxylic acid
CID 147118279
3-Hydroxy-2-methyl-2,3-dihydrofuran-5-carboxylic acid
CID 155589962

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid?
The IUPAC name of 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid (CID 90979057) is 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid is CC1=C(C(=O)O)OC=CC1O.
What is the InChIKey of 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid?
The InChIKey is QGNTUJYGIPDNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4-5(8)2-3-11-6(4)7(9)10/h2-3,5,8H,1H3,(H,9,10).
What are the key properties of 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid?
4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of 0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-4H-pyran-2-carboxylic acid is sourced from PubChem (CID 90979057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).