6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid

C9H8O6 — CID 13082032

IUPAC6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
SMILESCCOC(=O)c1cc(=O)cc(C(=O)O)o1
InChIInChI=1S/C9H8O6/c1-2-14-9(13)7-4-5(10)3-6(15-7)8(11)12/h3-4H,2H2,1H3,(H,11,12)
InChIKeyCSRCLVLXAXDGOS-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.51
Rot. Bonds3

About 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid

6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid (PubChem CID 13082032) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
PubChem CID13082032
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
SMILESCCOC(=O)c1cc(=O)cc(C(=O)O)o1
InChIInChI=1S/C9H8O6/c1-2-14-9(13)7-4-5(10)3-6(15-7)8(11)12/h3-4H,2H2,1H3,(H,11,12)
InChIKeyCSRCLVLXAXDGOS-UHFFFAOYSA-N
XLogP0.51
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Chelidonic acid
CID 7431
Comenic acid
CID 68139
Di-O-acetylkojic acid
CID 96492
Comanic Acid
CID 12305536
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
5-Methoxy-4-oxo-4H-pyran-2-carboxylic acid
CID 11992679
6-Ethoxycarbonyl-3-hydroxy-4-oxo-pyran-2-carboxylic acid
CID 3010940
4H-Pyran-2-carboxylic acid, 6-(ethoxymethyl)-3-hydroxy-4-oxo-
CID 3010946
3-Hydroxy-4-oxo-4H-pyran-2,6-dicarboxylic acid diethyl ester
CID 3010941
3,4-dihydro-2H-pyran-6-carboxylic acid
CID 12511667
(5-hydroxy-4-oxo-4H-pyran-2-yl)methyl acetate
CID 12216388

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid (CID 13082032) is 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid is CCOC(=O)c1cc(=O)cc(C(=O)O)o1.
What is the InChIKey of 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid?
The InChIKey is CSRCLVLXAXDGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-2-14-9(13)7-4-5(10)3-6(15-7)8(11)12/h3-4H,2H2,1H3,(H,11,12).
What are the key properties of 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid?
6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid has a molecular weight of 212.16 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 13082032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).