[(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate

C14H22O4 — CID 21630841

IUPAC[(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=CCC(/C(=C/COC(=O)C)/C)OC(=O)C)C
InChIInChI=1S/C14H22O4/c1-10(2)6-7-14(18-13(5)16)11(3)8-9-17-12(4)15/h6,8,14H,7,9H2,1-5H3/b11-8+
InChIKeyZDJGIZATHIZKGW-DHZHZOJOSA-N
MW254.32 g/mol
LogP2.90
Rot. Bonds8

About [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate

[(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate (PubChem CID 21630841) has the molecular formula C14H22O4 and a molecular weight of 254.32 g/mol. Its IUPAC name is [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
PubChem CID21630841
Molecular FormulaC14H22O4
Molecular Weight254.32 g/mol
Exact Mass254.15
IUPAC Name[(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate
SMILESCC(=CCC(/C(=C/COC(=O)C)/C)OC(=O)C)C
InChIInChI=1S/C14H22O4/c1-10(2)6-7-14(18-13(5)16)11(3)8-9-17-12(4)15/h6,8,14H,7,9H2,1-5H3/b11-8+
InChIKeyZDJGIZATHIZKGW-DHZHZOJOSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity349

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-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 [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate?
The IUPAC name of [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate (CID 21630841) is [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate.
What is the SMILES notation for [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate?
The canonical SMILES for [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate is CC(=CCC(/C(=C/COC(=O)C)/C)OC(=O)C)C.
What is the InChIKey of [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate?
The InChIKey is ZDJGIZATHIZKGW-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(2)6-7-14(18-13(5)16)11(3)8-9-17-12(4)15/h6,8,14H,7,9H2,1-5H3/b11-8+.
What are the key properties of [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate?
[(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate has a molecular weight of 254.32 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl] acetate is sourced from PubChem (CID 21630841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).