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

C11H14O4 — CID 101052255

IUPACethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1CCCC2=C1OCC2=O
InChIInChI=1S/C11H14O4/c1-2-14-11(13)8-5-3-4-7-9(12)6-15-10(7)8/h8H,2-6H2,1H3
InChIKeyGESRFQVYYWMCJY-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.20
Rot. Bonds2

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

ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate (PubChem CID 101052255) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate
PubChem CID101052255
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate
SMILESCCOC(=O)C1CCCC2=C1OCC2=O
InChIInChI=1S/C11H14O4/c1-2-14-11(13)8-5-3-4-7-9(12)6-15-10(7)8/h8H,2-6H2,1H3
InChIKeyGESRFQVYYWMCJY-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
(6R)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098316
(6R)-6-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 45098774
6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 85921669
(6S)-6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 93508358
Diethyl 4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2,3-dicarboxylate
CID 129732183
Dimethyl-4-oxo-2,3,4,5,6,7-hexahydro-1-benzofuran-2,3-dicarboxylate
CID 129732206
(6R)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 130742542
(6R)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135057143

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate?
The IUPAC name of ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate (CID 101052255) is ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate.
What is the SMILES notation for ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate?
The canonical SMILES for ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate is CCOC(=O)C1CCCC2=C1OCC2=O.
What is the InChIKey of ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate?
The InChIKey is GESRFQVYYWMCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-2-14-11(13)8-5-3-4-7-9(12)6-15-10(7)8/h8H,2-6H2,1H3.
What are the key properties of ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate?
ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4,5,6,7-tetrahydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 101052255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).