methyl 2-methyl-4-oxofuran-3-carboxylate

C7H8O4 — CID 91619935

IUPACmethyl 2-methyl-4-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)OCC1=O
InChIInChI=1S/C7H8O4/c1-4-6(7(9)10-2)5(8)3-11-4/h3H2,1-2H3
InChIKeyLWZWRIWPQYDVPV-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.03
Rot. Bonds1

About methyl 2-methyl-4-oxofuran-3-carboxylate

methyl 2-methyl-4-oxofuran-3-carboxylate (PubChem CID 91619935) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is methyl 2-methyl-4-oxofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-oxofuran-3-carboxylate
PubChem CID91619935
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namemethyl 2-methyl-4-oxofuran-3-carboxylate
SMILESCOC(=O)C1=C(C)OCC1=O
InChIInChI=1S/C7H8O4/c1-4-6(7(9)10-2)5(8)3-11-4/h3H2,1-2H3
InChIKeyLWZWRIWPQYDVPV-UHFFFAOYSA-N
XLogP0.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-oxofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-oxofuran-3-carboxylate (CID 91619935) is methyl 2-methyl-4-oxofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-oxofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-oxofuran-3-carboxylate is COC(=O)C1=C(C)OCC1=O.
What is the InChIKey of methyl 2-methyl-4-oxofuran-3-carboxylate?
The InChIKey is LWZWRIWPQYDVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4-6(7(9)10-2)5(8)3-11-4/h3H2,1-2H3.
What are the key properties of methyl 2-methyl-4-oxofuran-3-carboxylate?
methyl 2-methyl-4-oxofuran-3-carboxylate has a molecular weight of 156.14 g/mol, XLogP of 0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-oxofuran-3-carboxylate is sourced from PubChem (CID 91619935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).