ethyl 4-oxofuran-3-carboxylate

C7H8O4 — CID 45090220

IUPACethyl 4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=COCC1=O
InChIInChI=1S/C7H8O4/c1-2-11-7(9)5-3-10-4-6(5)8/h3H,2,4H2,1H3
InChIKeySBNAFMUNUKKSMG-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.03
Rot. Bonds2

About ethyl 4-oxofuran-3-carboxylate

ethyl 4-oxofuran-3-carboxylate (PubChem CID 45090220) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is ethyl 4-oxofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxofuran-3-carboxylate
PubChem CID45090220
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Nameethyl 4-oxofuran-3-carboxylate
SMILESCCOC(=O)C1=COCC1=O
InChIInChI=1S/C7H8O4/c1-2-11-7(9)5-3-10-4-6(5)8/h3H,2,4H2,1H3
InChIKeySBNAFMUNUKKSMG-UHFFFAOYSA-N
XLogP0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-methyl-4-oxo-4,5-dihydrofuran-3-carboxylate
CID 12293452
Diethyl 2-(ethoxymethylidene)-3-oxobutanedioate
CID 40590
1,4-Diethyl (2Z)-2-(ethoxymethylene)-3-oxobutanedioate
CID 3033048
Diethyl (2E)-2-(ethoxymethylidene)-3-oxobutanedioate
CID 3034834
Ethyl 2-ethoxy-4-oxo-4,5-dihydrofuran-3-carboxylate
CID 13791062
Dihydro-3-methylene-2,4-furandione
CID 21695515
Dimethyl epoxy itaconate
CID 129707648
Ethyl 4,4-diethoxy-2-(ethoxymethylidene)-3-oxobutanoate
CID 99020
ethyl (2E)-4,4-diethoxy-2-(ethoxymethylidene)-3-oxobutanoate
CID 12312037
Methyl 4,5-dihydro-2-methyl-4-oxo-3-furancarboxylate
CID 91619935
3-Methoxymethylen-furan-2,4-dione
CID 129705757
Ethoxycarbonylfurandione
CID 129774148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxofuran-3-carboxylate?
The IUPAC name of ethyl 4-oxofuran-3-carboxylate (CID 45090220) is ethyl 4-oxofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-oxofuran-3-carboxylate?
The canonical SMILES for ethyl 4-oxofuran-3-carboxylate is CCOC(=O)C1=COCC1=O.
What is the InChIKey of ethyl 4-oxofuran-3-carboxylate?
The InChIKey is SBNAFMUNUKKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-11-7(9)5-3-10-4-6(5)8/h3H,2,4H2,1H3.
What are the key properties of ethyl 4-oxofuran-3-carboxylate?
ethyl 4-oxofuran-3-carboxylate has a molecular weight of 156.14 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxofuran-3-carboxylate is sourced from PubChem (CID 45090220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).