[(E)-oct-1-enyl] propanoate

C11H20O2 — CID 22447316

IUPAC[(E)-oct-1-enyl] propanoate
SMILESCCCCCC/C=C/OC(=O)CC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h9-10H,3-8H2,1-2H3/b10-9+
InChIKeyLIBRKIQOBLPTFC-MDZDMXLPSA-N
MW184.28 g/mol
LogP3.42
Rot. Bonds7

About [(E)-oct-1-enyl] propanoate

[(E)-oct-1-enyl] propanoate (PubChem CID 22447316) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is [(E)-oct-1-enyl] propanoate.

Molecular Properties

Compound Name[(E)-oct-1-enyl] propanoate
PubChem CID22447316
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name[(E)-oct-1-enyl] propanoate
SMILESCCCCCC/C=C/OC(=O)CC
InChIInChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h9-10H,3-8H2,1-2H3/b10-9+
InChIKeyLIBRKIQOBLPTFC-MDZDMXLPSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.42
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'}

Analyze [(E)-oct-1-enyl] propanoate 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 [(E)-oct-1-enyl] propanoate?
The IUPAC name of [(E)-oct-1-enyl] propanoate (CID 22447316) is [(E)-oct-1-enyl] propanoate.
What is the SMILES notation for [(E)-oct-1-enyl] propanoate?
The canonical SMILES for [(E)-oct-1-enyl] propanoate is CCCCCC/C=C/OC(=O)CC.
What is the InChIKey of [(E)-oct-1-enyl] propanoate?
The InChIKey is LIBRKIQOBLPTFC-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h9-10H,3-8H2,1-2H3/b10-9+.
What are the key properties of [(E)-oct-1-enyl] propanoate?
[(E)-oct-1-enyl] propanoate has a molecular weight of 184.28 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-1-enyl] propanoate is sourced from PubChem (CID 22447316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).