3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid

C8H10O4 — CID 67579543

IUPAC3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid
SMILESCC1=COC(C(=O)O)C(O)=C1C
InChIInChI=1S/C8H10O4/c1-4-3-12-7(8(10)11)6(9)5(4)2/h3,7,9H,1-2H3,(H,10,11)
InChIKeyTXQMTQRPTAAOPC-UHFFFAOYSA-N
MW170.16 g/mol
LogP1.21
Rot. Bonds1

About 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid

3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid (PubChem CID 67579543) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid
PubChem CID67579543
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid
SMILESCC1=COC(C(=O)O)C(O)=C1C
InChIInChI=1S/C8H10O4/c1-4-3-12-7(8(10)11)6(9)5(4)2/h3,7,9H,1-2H3,(H,10,11)
InChIKeyTXQMTQRPTAAOPC-UHFFFAOYSA-N
XLogP1.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid?
The IUPAC name of 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid (CID 67579543) is 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid is CC1=COC(C(=O)O)C(O)=C1C.
What is the InChIKey of 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid?
The InChIKey is TXQMTQRPTAAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-4-3-12-7(8(10)11)6(9)5(4)2/h3,7,9H,1-2H3,(H,10,11).
What are the key properties of 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid?
3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,5-dimethyl-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 67579543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).