5,6-dimethyl-4-oxopyran-2-carboxylic acid

C8H8O4 — CID 2786724

IUPAC5,6-dimethyl-4-oxopyran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc(=O)c1C
InChIInChI=1S/C8H8O4/c1-4-5(2)12-7(8(10)11)3-6(4)9/h3H,1-2H3,(H,10,11)
InChIKeyFDBZURJIEXDCCQ-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.95
Rot. Bonds1

About 5,6-dimethyl-4-oxopyran-2-carboxylic acid

5,6-dimethyl-4-oxopyran-2-carboxylic acid (PubChem CID 2786724) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 5,6-dimethyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-4-oxopyran-2-carboxylic acid
PubChem CID2786724
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name5,6-dimethyl-4-oxopyran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc(=O)c1C
InChIInChI=1S/C8H8O4/c1-4-5(2)12-7(8(10)11)3-6(4)9/h3H,1-2H3,(H,10,11)
InChIKeyFDBZURJIEXDCCQ-UHFFFAOYSA-N
XLogP0.95
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 5,6-dimethyl-4-oxopyran-2-carboxylic acid (CID 2786724) is 5,6-dimethyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-4-oxopyran-2-carboxylic acid is Cc1oc(C(=O)O)cc(=O)c1C.
What is the InChIKey of 5,6-dimethyl-4-oxopyran-2-carboxylic acid?
The InChIKey is FDBZURJIEXDCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-4-5(2)12-7(8(10)11)3-6(4)9/h3H,1-2H3,(H,10,11).
What are the key properties of 5,6-dimethyl-4-oxopyran-2-carboxylic acid?
5,6-dimethyl-4-oxopyran-2-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 2786724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).