methyl 3-oxofuran-2-carboxylate

C6H6O4 — CID 141008195

IUPACmethyl 3-oxofuran-2-carboxylate
SMILESCOC(=O)C1OC=CC1=O
InChIInChI=1S/C6H6O4/c1-9-6(8)5-4(7)2-3-10-5/h2-3,5H,1H3
InChIKeyGUOIBMKYNNRDLU-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.36
Rot. Bonds1

About methyl 3-oxofuran-2-carboxylate

methyl 3-oxofuran-2-carboxylate (PubChem CID 141008195) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is methyl 3-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxofuran-2-carboxylate
PubChem CID141008195
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Namemethyl 3-oxofuran-2-carboxylate
SMILESCOC(=O)C1OC=CC1=O
InChIInChI=1S/C6H6O4/c1-9-6(8)5-4(7)2-3-10-5/h2-3,5H,1H3
InChIKeyGUOIBMKYNNRDLU-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxofuran-2-carboxylate?
The IUPAC name of methyl 3-oxofuran-2-carboxylate (CID 141008195) is methyl 3-oxofuran-2-carboxylate.
What is the SMILES notation for methyl 3-oxofuran-2-carboxylate?
The canonical SMILES for methyl 3-oxofuran-2-carboxylate is COC(=O)C1OC=CC1=O.
What is the InChIKey of methyl 3-oxofuran-2-carboxylate?
The InChIKey is GUOIBMKYNNRDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-9-6(8)5-4(7)2-3-10-5/h2-3,5H,1H3.
What are the key properties of methyl 3-oxofuran-2-carboxylate?
methyl 3-oxofuran-2-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 3-oxofuran-2-carboxylate is sourced from PubChem (CID 141008195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).