methyl 5-oxo-2H-furan-3-carboxylate

C6H6O4 — CID 10329392

IUPACmethyl 5-oxo-2H-furan-3-carboxylate
SMILESCOC(=O)C1=CC(=O)OC1
InChIInChI=1S/C6H6O4/c1-9-6(8)4-2-5(7)10-3-4/h2H,3H2,1H3
InChIKeyCCQSQGJLNPJSOM-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.36
Rot. Bonds1

About methyl 5-oxo-2H-furan-3-carboxylate

methyl 5-oxo-2H-furan-3-carboxylate (PubChem CID 10329392) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is methyl 5-oxo-2H-furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-2H-furan-3-carboxylate
PubChem CID10329392
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Namemethyl 5-oxo-2H-furan-3-carboxylate
SMILESCOC(=O)C1=CC(=O)OC1
InChIInChI=1S/C6H6O4/c1-9-6(8)4-2-5(7)10-3-4/h2H,3H2,1H3
InChIKeyCCQSQGJLNPJSOM-UHFFFAOYSA-N
XLogP-0.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-2H-furan-3-carboxylate?
The IUPAC name of methyl 5-oxo-2H-furan-3-carboxylate (CID 10329392) is methyl 5-oxo-2H-furan-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-2H-furan-3-carboxylate?
The canonical SMILES for methyl 5-oxo-2H-furan-3-carboxylate is COC(=O)C1=CC(=O)OC1.
What is the InChIKey of methyl 5-oxo-2H-furan-3-carboxylate?
The InChIKey is CCQSQGJLNPJSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-9-6(8)4-2-5(7)10-3-4/h2H,3H2,1H3.
What are the key properties of methyl 5-oxo-2H-furan-3-carboxylate?
methyl 5-oxo-2H-furan-3-carboxylate has a molecular weight of 142.11 g/mol, XLogP of -0.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-2H-furan-3-carboxylate is sourced from PubChem (CID 10329392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).