3-ethyl-4-oxopyran-2-carboxylic acid

C8H8O4 — CID 175196510

IUPAC3-ethyl-4-oxopyran-2-carboxylic acid
SMILESCCc1c(C(=O)O)occc1=O
InChIInChI=1S/C8H8O4/c1-2-5-6(9)3-4-12-7(5)8(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKeyCZHDJCFQXWPNQR-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.90
Rot. Bonds2

About 3-ethyl-4-oxopyran-2-carboxylic acid

3-ethyl-4-oxopyran-2-carboxylic acid (PubChem CID 175196510) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-ethyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-oxopyran-2-carboxylic acid
PubChem CID175196510
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name3-ethyl-4-oxopyran-2-carboxylic acid
SMILESCCc1c(C(=O)O)occc1=O
InChIInChI=1S/C8H8O4/c1-2-5-6(9)3-4-12-7(5)8(10)11/h3-4H,2H2,1H3,(H,10,11)
InChIKeyCZHDJCFQXWPNQR-UHFFFAOYSA-N
XLogP0.90
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.90
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
Hkudfflygmmkkq-vurmdhgxsa-
CID 5356390
Methoxy-5-methyl-4-oxo-2,5-hexadienoic acid
CID 171935621
3,5-Dimethyl-4-oxo-4H-pyran-2-carboxylic acid
CID 10909944
Ethyl 5-acetyl-4-oxopyran-2-carboxylate
CID 12689094
3,5,6-Trimethyl-4-oxopyran-2-carboxylic acid
CID 20716489
(Z)-2-ethenoxyhept-2-enoic acid
CID 22364506
4H-pyran-2,3-dicarboxylic acid
CID 23450472
4-Oxopyran-2,3-dicarboxylic acid
CID 23450476
5-Butyl-4-oxopyran-2-carboxylic acid
CID 24864126
4-Oxo-5-propan-2-ylpyran-2-carboxylic acid
CID 24962612
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-oxopyran-2-carboxylic acid
CID 24962613

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 3-ethyl-4-oxopyran-2-carboxylic acid (CID 175196510) is 3-ethyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 3-ethyl-4-oxopyran-2-carboxylic acid is CCc1c(C(=O)O)occc1=O.
What is the InChIKey of 3-ethyl-4-oxopyran-2-carboxylic acid?
The InChIKey is CZHDJCFQXWPNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-2-5-6(9)3-4-12-7(5)8(10)11/h3-4H,2H2,1H3,(H,10,11).
What are the key properties of 3-ethyl-4-oxopyran-2-carboxylic acid?
3-ethyl-4-oxopyran-2-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 175196510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).