ethyl 3-methoxy-4-oxopyran-2-carboxylate

C9H10O5 — CID 139034576

IUPACethyl 3-methoxy-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1occc(=O)c1OC
InChIInChI=1S/C9H10O5/c1-3-13-9(11)8-7(12-2)6(10)4-5-14-8/h4-5H,3H2,1-2H3
InChIKeyGHCZSOLBQNANNI-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.83
Rot. Bonds3

About ethyl 3-methoxy-4-oxopyran-2-carboxylate

ethyl 3-methoxy-4-oxopyran-2-carboxylate (PubChem CID 139034576) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is ethyl 3-methoxy-4-oxopyran-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-4-oxopyran-2-carboxylate
PubChem CID139034576
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Nameethyl 3-methoxy-4-oxopyran-2-carboxylate
SMILESCCOC(=O)c1occc(=O)c1OC
InChIInChI=1S/C9H10O5/c1-3-13-9(11)8-7(12-2)6(10)4-5-14-8/h4-5H,3H2,1-2H3
InChIKeyGHCZSOLBQNANNI-UHFFFAOYSA-N
XLogP0.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-(1-oxopropoxy)-4H-pyran-4-one
CID 110543
diethyl (E)-4-oxopent-2-enedioate
CID 71484200
Di-O-acetylkojic acid
CID 96492
Diethyl 4-oxopyran-2,6-dicarboxylate
CID 316274
dimethyl 4-oxo-4H-pyran-2,6-dicarboxylate
CID 830685
5-Methoxy-2-(methoxymethyl)-4-pyranone
CID 3252046
2-Methyl-4-oxo-4H-pyran-3-yl acetate
CID 120048
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
[(2S)-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173441
[(2S)-4-fluoro-5-oxo-2H-pyran-2-yl]methyl acetate
CID 145173449

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-4-oxopyran-2-carboxylate?
The IUPAC name of ethyl 3-methoxy-4-oxopyran-2-carboxylate (CID 139034576) is ethyl 3-methoxy-4-oxopyran-2-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-4-oxopyran-2-carboxylate?
The canonical SMILES for ethyl 3-methoxy-4-oxopyran-2-carboxylate is CCOC(=O)c1occc(=O)c1OC.
What is the InChIKey of ethyl 3-methoxy-4-oxopyran-2-carboxylate?
The InChIKey is GHCZSOLBQNANNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-3-13-9(11)8-7(12-2)6(10)4-5-14-8/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-methoxy-4-oxopyran-2-carboxylate?
ethyl 3-methoxy-4-oxopyran-2-carboxylate has a molecular weight of 198.17 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-4-oxopyran-2-carboxylate is sourced from PubChem (CID 139034576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).