[(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate

C15H24O3 — CID 12816379

IUPAC[(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate
SMILESC=CCCC(C/C=C(\C)CCOC(C)=O)C(C)=O
InChIInChI=1S/C15H24O3/c1-5-6-7-15(13(3)16)9-8-12(2)10-11-18-14(4)17/h5,8,15H,1,6-7,9-11H2,2-4H3/b12-8+
InChIKeyNJQXOMDJOAQGHA-XYOKQWHBSA-N
MW252.35 g/mol
LogP3.45
Rot. Bonds9

About [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate

[(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate (PubChem CID 12816379) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate.

Molecular Properties

Compound Name[(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate
PubChem CID12816379
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name[(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate
SMILESC=CCCC(C/C=C(\C)CCOC(C)=O)C(C)=O
InChIInChI=1S/C15H24O3/c1-5-6-7-15(13(3)16)9-8-12(2)10-11-18-14(4)17/h5,8,15H,1,6-7,9-11H2,2-4H3/b12-8+
InChIKeyNJQXOMDJOAQGHA-XYOKQWHBSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate 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 [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate?
The IUPAC name of [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate (CID 12816379) is [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate.
What is the SMILES notation for [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate?
The canonical SMILES for [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate is C=CCCC(C/C=C(\C)CCOC(C)=O)C(C)=O.
What is the InChIKey of [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate?
The InChIKey is NJQXOMDJOAQGHA-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-6-7-15(13(3)16)9-8-12(2)10-11-18-14(4)17/h5,8,15H,1,6-7,9-11H2,2-4H3/b12-8+.
What are the key properties of [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate?
[(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate has a molecular weight of 252.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-6-acetyl-3-methyldeca-3,9-dienyl] acetate is sourced from PubChem (CID 12816379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).