5-ethoxy-5-ethylhept-1-en-4-one

C11H20O2 — CID 116747104

IUPAC5-ethoxy-5-ethylhept-1-en-4-one
SMILESC=CCC(=O)C(CC)(CC)OCC
InChIInChI=1S/C11H20O2/c1-5-9-10(12)11(6-2,7-3)13-8-4/h5H,1,6-9H2,2-4H3
InChIKeyCEPMXIUCKDCDTM-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.73
Rot. Bonds7

About 5-ethoxy-5-ethylhept-1-en-4-one

5-ethoxy-5-ethylhept-1-en-4-one (PubChem CID 116747104) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5-ethoxy-5-ethylhept-1-en-4-one.

Molecular Properties

Compound Name5-ethoxy-5-ethylhept-1-en-4-one
PubChem CID116747104
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5-ethoxy-5-ethylhept-1-en-4-one
SMILESC=CCC(=O)C(CC)(CC)OCC
InChIInChI=1S/C11H20O2/c1-5-9-10(12)11(6-2,7-3)13-8-4/h5H,1,6-9H2,2-4H3
InChIKeyCEPMXIUCKDCDTM-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-ethoxy-5-ethylhept-1-en-4-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 5-ethoxy-5-ethylhept-1-en-4-one?
The IUPAC name of 5-ethoxy-5-ethylhept-1-en-4-one (CID 116747104) is 5-ethoxy-5-ethylhept-1-en-4-one.
What is the SMILES notation for 5-ethoxy-5-ethylhept-1-en-4-one?
The canonical SMILES for 5-ethoxy-5-ethylhept-1-en-4-one is C=CCC(=O)C(CC)(CC)OCC.
What is the InChIKey of 5-ethoxy-5-ethylhept-1-en-4-one?
The InChIKey is CEPMXIUCKDCDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-9-10(12)11(6-2,7-3)13-8-4/h5H,1,6-9H2,2-4H3.
What are the key properties of 5-ethoxy-5-ethylhept-1-en-4-one?
5-ethoxy-5-ethylhept-1-en-4-one has a molecular weight of 184.28 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-ethylhept-1-en-4-one is sourced from PubChem (CID 116747104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).