5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid

C9H12O5 — CID 59888121

IUPAC5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid
SMILESCCC1(OC)C=C(C(=O)O)COC1=O
InChIInChI=1S/C9H12O5/c1-3-9(13-2)4-6(7(10)11)5-14-8(9)12/h4H,3,5H2,1-2H3,(H,10,11)
InChIKeyRDADTIXFGMGYDJ-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.35
Rot. Bonds3

About 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid

5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid (PubChem CID 59888121) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid
PubChem CID59888121
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid
SMILESCCC1(OC)C=C(C(=O)O)COC1=O
InChIInChI=1S/C9H12O5/c1-3-9(13-2)4-6(7(10)11)5-14-8(9)12/h4H,3,5H2,1-2H3,(H,10,11)
InChIKeyRDADTIXFGMGYDJ-UHFFFAOYSA-N
XLogP0.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
2,6-Dimethyl-3-carboxy-5,6-dihydropyran
CID 23424108
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]propanoate
CID 100958240
methyl (2R)-2-hydroxy-2-[(2R)-5-oxo-2H-furan-2-yl]butanoate
CID 102425346
methyl (2R)-2-hydroxy-2-(5-oxo-2H-furan-2-yl)propanoate
CID 134859009
(5E)-5-ethylidene-2,3-dimethyl-6-oxopyran-2-carboxylic acid
CID 5373208
diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate
CID 11736361
Clivonecic acid
CID 12303689
5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid
CID 18400507
4,5-Dimethoxycyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 19005279
(Z)-2-(1,2-dimethoxypropan-2-yl)but-2-enedioic acid
CID 23198412
5-ethyl-5-methyl-6-oxo-2H-pyran-3-carboxylic acid
CID 59888116

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid?
The IUPAC name of 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid (CID 59888121) is 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid?
The canonical SMILES for 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid is CCC1(OC)C=C(C(=O)O)COC1=O.
What is the InChIKey of 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid?
The InChIKey is RDADTIXFGMGYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-9(13-2)4-6(7(10)11)5-14-8(9)12/h4H,3,5H2,1-2H3,(H,10,11).
What are the key properties of 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid?
5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid has a molecular weight of 200.19 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-methoxy-6-oxo-2H-pyran-3-carboxylic acid is sourced from PubChem (CID 59888121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).