4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one

C12H12O3 — CID 69450808

IUPAC4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one
SMILESCCC1=C(C2=CC=CCC2=O)COC1=O
InChIInChI=1S/C12H12O3/c1-2-8-10(7-15-12(8)14)9-5-3-4-6-11(9)13/h3-5H,2,6-7H2,1H3
InChIKeyCXMTWCZWXYUKOH-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.71
Rot. Bonds2

About 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one

4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one (PubChem CID 69450808) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one.

Molecular Properties

Compound Name4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one
PubChem CID69450808
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one
SMILESCCC1=C(C2=CC=CCC2=O)COC1=O
InChIInChI=1S/C12H12O3/c1-2-8-10(7-15-12(8)14)9-5-3-4-6-11(9)13/h3-5H,2,6-7H2,1H3
InChIKeyCXMTWCZWXYUKOH-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one 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 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one?
The IUPAC name of 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one (CID 69450808) is 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one.
What is the SMILES notation for 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one?
The canonical SMILES for 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one is CCC1=C(C2=CC=CCC2=O)COC1=O.
What is the InChIKey of 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one?
The InChIKey is CXMTWCZWXYUKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-8-10(7-15-12(8)14)9-5-3-4-6-11(9)13/h3-5H,2,6-7H2,1H3.
What are the key properties of 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one?
4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one has a molecular weight of 204.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(6-oxocyclohexa-1,3-dien-1-yl)-2H-furan-5-one is sourced from PubChem (CID 69450808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).