ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate

C12H16O4 — CID 12988208

IUPACethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1COC2=C1C(=O)CC(C)C2
InChIInChI=1S/C12H16O4/c1-3-15-12(14)8-6-16-10-5-7(2)4-9(13)11(8)10/h7-8H,3-6H2,1-2H3
InChIKeySVZPPHHYTJNEKM-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds2

About ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate

ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate (PubChem CID 12988208) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate
PubChem CID12988208
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Nameethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate
SMILESCCOC(=O)C1COC2=C1C(=O)CC(C)C2
InChIInChI=1S/C12H16O4/c1-3-15-12(14)8-6-16-10-5-7(2)4-9(13)11(8)10/h7-8H,3-6H2,1-2H3
InChIKeySVZPPHHYTJNEKM-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-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 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate (CID 12988208) is ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate is CCOC(=O)C1COC2=C1C(=O)CC(C)C2.
What is the InChIKey of ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate?
The InChIKey is SVZPPHHYTJNEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-15-12(14)8-6-16-10-5-7(2)4-9(13)11(8)10/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate?
ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-3-carboxylate is sourced from PubChem (CID 12988208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).