ethyl 5-methyl-2H-furan-5-carboxylate

C8H12O3 — CID 58333162

IUPACethyl 5-methyl-2H-furan-5-carboxylate
SMILESCCOC(=O)C1(C)C=CCO1
InChIInChI=1S/C8H12O3/c1-3-10-7(9)8(2)5-4-6-11-8/h4-5H,3,6H2,1-2H3
InChIKeyIMEBQKFLJXLIDC-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds2

About ethyl 5-methyl-2H-furan-5-carboxylate

ethyl 5-methyl-2H-furan-5-carboxylate (PubChem CID 58333162) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 5-methyl-2H-furan-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2H-furan-5-carboxylate
PubChem CID58333162
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 5-methyl-2H-furan-5-carboxylate
SMILESCCOC(=O)C1(C)C=CCO1
InChIInChI=1S/C8H12O3/c1-3-10-7(9)8(2)5-4-6-11-8/h4-5H,3,6H2,1-2H3
InChIKeyIMEBQKFLJXLIDC-UHFFFAOYSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 5-methyl-2H-furan-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2H-furan-5-carboxylate?
The IUPAC name of ethyl 5-methyl-2H-furan-5-carboxylate (CID 58333162) is ethyl 5-methyl-2H-furan-5-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2H-furan-5-carboxylate?
The canonical SMILES for ethyl 5-methyl-2H-furan-5-carboxylate is CCOC(=O)C1(C)C=CCO1.
What is the InChIKey of ethyl 5-methyl-2H-furan-5-carboxylate?
The InChIKey is IMEBQKFLJXLIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-10-7(9)8(2)5-4-6-11-8/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 5-methyl-2H-furan-5-carboxylate?
ethyl 5-methyl-2H-furan-5-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2H-furan-5-carboxylate is sourced from PubChem (CID 58333162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).