methyl 3-formylfuran-2-carboxylate

C7H6O4 — CID 9361734

IUPACmethyl 3-formylfuran-2-carboxylate
SMILESCOC(=O)c1occc1C=O
InChIInChI=1S/C7H6O4/c1-10-7(9)6-5(4-8)2-3-11-6/h2-4H,1H3
InChIKeyWMLYEFDVFZYMCB-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.88
Rot. Bonds2

About methyl 3-formylfuran-2-carboxylate

methyl 3-formylfuran-2-carboxylate (PubChem CID 9361734) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is methyl 3-formylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-formylfuran-2-carboxylate
PubChem CID9361734
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Namemethyl 3-formylfuran-2-carboxylate
SMILESCOC(=O)c1occc1C=O
InChIInChI=1S/C7H6O4/c1-10-7(9)6-5(4-8)2-3-11-6/h2-4H,1H3
InChIKeyWMLYEFDVFZYMCB-UHFFFAOYSA-N
XLogP0.88
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-furoate
CID 11902
Furfural acetate
CID 12170
Furfuryl butyrate
CID 61167
Propyl 2-furoate
CID 11982
Allyl furoate
CID 61337
Furfuryl ethyl ether
CID 80455
Furfuryl propionate
CID 61166
Furfuryl methyl ether
CID 61661
Ethyl 2-furoate
CID 11980
Furfuryl isovalerate
CID 61658
Furfuryl pentanoate
CID 61955
Hexyl 2-furoate
CID 61984

Frequently Asked Questions

What is the IUPAC name of methyl 3-formylfuran-2-carboxylate?
The IUPAC name of methyl 3-formylfuran-2-carboxylate (CID 9361734) is methyl 3-formylfuran-2-carboxylate.
What is the SMILES notation for methyl 3-formylfuran-2-carboxylate?
The canonical SMILES for methyl 3-formylfuran-2-carboxylate is COC(=O)c1occc1C=O.
What is the InChIKey of methyl 3-formylfuran-2-carboxylate?
The InChIKey is WMLYEFDVFZYMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-10-7(9)6-5(4-8)2-3-11-6/h2-4H,1H3.
What are the key properties of methyl 3-formylfuran-2-carboxylate?
methyl 3-formylfuran-2-carboxylate has a molecular weight of 154.12 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formylfuran-2-carboxylate is sourced from PubChem (CID 9361734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).