3,5-dimethyl-4-oxopyran-2-carboxylic acid

C8H8O4 — CID 10909944

IUPAC3,5-dimethyl-4-oxopyran-2-carboxylic acid
SMILESCc1coc(C(=O)O)c(C)c1=O
InChIInChI=1S/C8H8O4/c1-4-3-12-7(8(10)11)5(2)6(4)9/h3H,1-2H3,(H,10,11)
InChIKeyHARXAVRAXNIUSO-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.95
Rot. Bonds1

About 3,5-dimethyl-4-oxopyran-2-carboxylic acid

3,5-dimethyl-4-oxopyran-2-carboxylic acid (PubChem CID 10909944) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3,5-dimethyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-oxopyran-2-carboxylic acid
PubChem CID10909944
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3,5-dimethyl-4-oxopyran-2-carboxylic acid
SMILESCc1coc(C(=O)O)c(C)c1=O
InChIInChI=1S/C8H8O4/c1-4-3-12-7(8(10)11)5(2)6(4)9/h3H,1-2H3,(H,10,11)
InChIKeyHARXAVRAXNIUSO-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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Related Compounds

5,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acid
CID 2786724
[6-(Hydroxymethyl)-4-oxopyran-3-yl] 2,2-dimethylpropanoate
CID 14089160
Hydroxypenicillic acid
CID 138376412
Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid
CID 171935621
Ethyl 3,5-dimethyl-4-oxo-4H-pyran-2-carboxylate
CID 10921452
3,5-Dimethyl-2-hydroxymethyl-4-pyrone
CID 11062593
3,5-Dimethyl-2-methoxycarbonyl-4-pyrone
CID 11126890
ethyl 2-(4-oxo-6-hydroxymethyl-4H-pyran-3-yloxy)acetate monohydrate
CID 20544481
Ethyl 2-[6-(hydroxymethyl)-4-oxopyran-3-yl]oxyacetate
CID 20544482
3,5,6-Trimethyl-4-oxopyran-2-carboxylic acid
CID 20716489
5-Butyl-4-oxopyran-2-carboxylic acid
CID 24864126
4-Oxo-5-propan-2-ylpyran-2-carboxylic acid
CID 24962612

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-oxopyran-2-carboxylic acid (CID 10909944) is 3,5-dimethyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-oxopyran-2-carboxylic acid is Cc1coc(C(=O)O)c(C)c1=O.
What is the InChIKey of 3,5-dimethyl-4-oxopyran-2-carboxylic acid?
The InChIKey is HARXAVRAXNIUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-4-3-12-7(8(10)11)5(2)6(4)9/h3H,1-2H3,(H,10,11).
What are the key properties of 3,5-dimethyl-4-oxopyran-2-carboxylic acid?
3,5-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 3,5-dimethyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 10909944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).