[(1E,3E)-octa-1,3-dienyl] acetate

C10H16O2 — CID 19068822

IUPAC[(1E,3E)-octa-1,3-dienyl] acetate
SMILESCCCC/C=C/C=C/OC(C)=O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-9H,3-5H2,1-2H3/b7-6+,9-8+
InChIKeyNFBSSBRBHBBDLP-BLHCBFLLSA-N
MW168.24 g/mol
LogP2.81
Rot. Bonds5

About [(1E,3E)-octa-1,3-dienyl] acetate

[(1E,3E)-octa-1,3-dienyl] acetate (PubChem CID 19068822) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(1E,3E)-octa-1,3-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3E)-octa-1,3-dienyl] acetate
PubChem CID19068822
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(1E,3E)-octa-1,3-dienyl] acetate
SMILESCCCC/C=C/C=C/OC(C)=O
InChIInChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-9H,3-5H2,1-2H3/b7-6+,9-8+
InChIKeyNFBSSBRBHBBDLP-BLHCBFLLSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1E,3E)-octa-1,3-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 [(1E,3E)-octa-1,3-dienyl] acetate?
The IUPAC name of [(1E,3E)-octa-1,3-dienyl] acetate (CID 19068822) is [(1E,3E)-octa-1,3-dienyl] acetate.
What is the SMILES notation for [(1E,3E)-octa-1,3-dienyl] acetate?
The canonical SMILES for [(1E,3E)-octa-1,3-dienyl] acetate is CCCC/C=C/C=C/OC(C)=O.
What is the InChIKey of [(1E,3E)-octa-1,3-dienyl] acetate?
The InChIKey is NFBSSBRBHBBDLP-BLHCBFLLSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-12-10(2)11/h6-9H,3-5H2,1-2H3/b7-6+,9-8+.
What are the key properties of [(1E,3E)-octa-1,3-dienyl] acetate?
[(1E,3E)-octa-1,3-dienyl] acetate has a molecular weight of 168.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-octa-1,3-dienyl] acetate is sourced from PubChem (CID 19068822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).