ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate

C14H24O4 — CID 59927298

IUPACethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate
SMILESCCOC(=O)C(C)CC(C)(CC)C(=O)CC1CO1
InChIInChI=1S/C14H24O4/c1-5-14(4,12(15)7-11-9-18-11)8-10(3)13(16)17-6-2/h10-11H,5-9H2,1-4H3
InChIKeyWUDBMNLHAJXZFD-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.35
Rot. Bonds8

About ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate

ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate (PubChem CID 59927298) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate
PubChem CID59927298
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate
SMILESCCOC(=O)C(C)CC(C)(CC)C(=O)CC1CO1
InChIInChI=1S/C14H24O4/c1-5-14(4,12(15)7-11-9-18-11)8-10(3)13(16)17-6-2/h10-11H,5-9H2,1-4H3
InChIKeyWUDBMNLHAJXZFD-UHFFFAOYSA-N
XLogP2.35
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate 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 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate?
The IUPAC name of ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate (CID 59927298) is ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate.
What is the SMILES notation for ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate?
The canonical SMILES for ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate is CCOC(=O)C(C)CC(C)(CC)C(=O)CC1CO1.
What is the InChIKey of ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate?
The InChIKey is WUDBMNLHAJXZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-5-14(4,12(15)7-11-9-18-11)8-10(3)13(16)17-6-2/h10-11H,5-9H2,1-4H3.
What are the key properties of ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate?
ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate has a molecular weight of 256.34 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-2,4-dimethyl-6-(oxiran-2-yl)-5-oxohexanoate is sourced from PubChem (CID 59927298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).