ethyl 2-oxopyran-3-carboxylate

C8H8O4 — CID 12936575

IUPACethyl 2-oxopyran-3-carboxylate
SMILESCCOC(=O)c1cccoc1=O
InChIInChI=1S/C8H8O4/c1-2-11-7(9)6-4-3-5-12-8(6)10/h3-5H,2H2,1H3
InChIKeyUADYCFLBANGIHH-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.82
Rot. Bonds2

About ethyl 2-oxopyran-3-carboxylate

ethyl 2-oxopyran-3-carboxylate (PubChem CID 12936575) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is ethyl 2-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxopyran-3-carboxylate
PubChem CID12936575
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Nameethyl 2-oxopyran-3-carboxylate
SMILESCCOC(=O)c1cccoc1=O
InChIInChI=1S/C8H8O4/c1-2-11-7(9)6-4-3-5-12-8(6)10/h3-5H,2H2,1H3
InChIKeyUADYCFLBANGIHH-UHFFFAOYSA-N
XLogP0.82
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl ethylidenemalonate
CID 73831
Methyl 2-oxo-2H-pyran-3-carboxylate
CID 117704
Xylarenoic acid
CID 23651309
2-(Acetyloxymethyl)hexa-2,4-dienoic acid
CID 74079204
Methyl convolvulopyrone
CID 156581768
2-oxo-2H-pyran-3-carboxylic acid
CID 819063
2-(3-Methoxyallylidene)malonic acid dimethyl ester
CID 5374172
Methoxymethylpyrone
CID 13541290
Dimethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 12500707
Diethyl (2-ethoxy-prop-2-enylidene)malonate
CID 15367017
e-Diethyl (2-butenylidene)malonate
CID 6052551
Dimethyl 2-(prop-2-enoxymethylidene)propanedioate
CID 11321577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxopyran-3-carboxylate?
The IUPAC name of ethyl 2-oxopyran-3-carboxylate (CID 12936575) is ethyl 2-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 2-oxopyran-3-carboxylate is CCOC(=O)c1cccoc1=O.
What is the InChIKey of ethyl 2-oxopyran-3-carboxylate?
The InChIKey is UADYCFLBANGIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-2-11-7(9)6-4-3-5-12-8(6)10/h3-5H,2H2,1H3.
What are the key properties of ethyl 2-oxopyran-3-carboxylate?
ethyl 2-oxopyran-3-carboxylate has a molecular weight of 168.15 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxopyran-3-carboxylate is sourced from PubChem (CID 12936575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).