[(3Z)-hexa-3,5-dienyl] butanoate

C10H16O2 — CID 5281165

IUPAC[(3Z)-hexa-3,5-dienyl] butanoate
SMILESC=C/C=C\CCOC(=O)CCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-
InChIKeyUSOPMHKCANPDTP-WAYWQWQTSA-N
MW168.24 g/mol
LogP2.46
Rot. Bonds6

About [(3Z)-hexa-3,5-dienyl] butanoate

[(3Z)-hexa-3,5-dienyl] butanoate (PubChem CID 5281165) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is [(3Z)-hexa-3,5-dienyl] butanoate.

Molecular Properties

Compound Name[(3Z)-hexa-3,5-dienyl] butanoate
PubChem CID5281165
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name[(3Z)-hexa-3,5-dienyl] butanoate
SMILESC=C/C=C\CCOC(=O)CCC
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-
InChIKeyUSOPMHKCANPDTP-WAYWQWQTSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3Z)-hexa-3,5-dienyl] butanoate 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 [(3Z)-hexa-3,5-dienyl] butanoate?
The IUPAC name of [(3Z)-hexa-3,5-dienyl] butanoate (CID 5281165) is [(3Z)-hexa-3,5-dienyl] butanoate.
What is the SMILES notation for [(3Z)-hexa-3,5-dienyl] butanoate?
The canonical SMILES for [(3Z)-hexa-3,5-dienyl] butanoate is C=C/C=C\CCOC(=O)CCC.
What is the InChIKey of [(3Z)-hexa-3,5-dienyl] butanoate?
The InChIKey is USOPMHKCANPDTP-WAYWQWQTSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-.
What are the key properties of [(3Z)-hexa-3,5-dienyl] butanoate?
[(3Z)-hexa-3,5-dienyl] butanoate has a molecular weight of 168.24 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-hexa-3,5-dienyl] butanoate is sourced from PubChem (CID 5281165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).