ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate

C7H8O5 — CID 54734745

IUPACethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate
SMILESCCOC(=O)C1=C(O)COC1=O
InChIInChI=1S/C7H8O5/c1-2-11-6(9)5-4(8)3-12-7(5)10/h8H,2-3H2,1H3
InChIKeyNXSHHTJWIOPOBF-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.08
Rot. Bonds2

About ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate

ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate (PubChem CID 54734745) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate
PubChem CID54734745
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Nameethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate
SMILESCCOC(=O)C1=C(O)COC1=O
InChIInChI=1S/C7H8O5/c1-2-11-6(9)5-4(8)3-12-7(5)10/h8H,2-3H2,1H3
InChIKeyNXSHHTJWIOPOBF-UHFFFAOYSA-N
XLogP-0.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate?
The IUPAC name of ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate (CID 54734745) is ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate is CCOC(=O)C1=C(O)COC1=O.
What is the InChIKey of ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate?
The InChIKey is NXSHHTJWIOPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c1-2-11-6(9)5-4(8)3-12-7(5)10/h8H,2-3H2,1H3.
What are the key properties of ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate?
ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate has a molecular weight of 172.14 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-oxo-2H-furan-4-carboxylate is sourced from PubChem (CID 54734745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).