ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate

C12H16O3 — CID 53423897

IUPACethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate
SMILESCCOC(=O)C(C)=CC=CC(C)=CC=O
InChIInChI=1S/C12H16O3/c1-4-15-12(14)11(3)7-5-6-10(2)8-9-13/h5-9H,4H2,1-3H3
InChIKeyCHXIVYSBDSAATQ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.20
Rot. Bonds5

About ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate

ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate (PubChem CID 53423897) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate
PubChem CID53423897
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate
SMILESCCOC(=O)C(C)=CC=CC(C)=CC=O
InChIInChI=1S/C12H16O3/c1-4-15-12(14)11(3)7-5-6-10(2)8-9-13/h5-9H,4H2,1-3H3
InChIKeyCHXIVYSBDSAATQ-UHFFFAOYSA-N
XLogP2.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate 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 2,6-dimethyl-8-oxoocta-2,4,6-trienoate?
The IUPAC name of ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate (CID 53423897) is ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate.
What is the SMILES notation for ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate?
The canonical SMILES for ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate is CCOC(=O)C(C)=CC=CC(C)=CC=O.
What is the InChIKey of ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate?
The InChIKey is CHXIVYSBDSAATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-15-12(14)11(3)7-5-6-10(2)8-9-13/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate?
ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate has a molecular weight of 208.26 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dimethyl-8-oxoocta-2,4,6-trienoate is sourced from PubChem (CID 53423897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).