[(16E)-4-oxononadeca-16,18-dienyl] acetate

C21H36O3 — CID 155469080

IUPAC[(16E)-4-oxononadeca-16,18-dienyl] acetate
SMILESC=C/C=C/CCCCCCCCCCCC(=O)CCCOC(C)=O
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(23)18-16-19-24-20(2)22/h3-5H,1,6-19H2,2H3/b5-4+
InChIKeyLEHPESCYCQSKJU-SNAWJCMRSA-N
MW336.52 g/mol
LogP5.93
Rot. Bonds17

About [(16E)-4-oxononadeca-16,18-dienyl] acetate

[(16E)-4-oxononadeca-16,18-dienyl] acetate (PubChem CID 155469080) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is [(16E)-4-oxononadeca-16,18-dienyl] acetate.

Molecular Properties

Compound Name[(16E)-4-oxononadeca-16,18-dienyl] acetate
PubChem CID155469080
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name[(16E)-4-oxononadeca-16,18-dienyl] acetate
SMILESC=C/C=C/CCCCCCCCCCCC(=O)CCCOC(C)=O
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(23)18-16-19-24-20(2)22/h3-5H,1,6-19H2,2H3/b5-4+
InChIKeyLEHPESCYCQSKJU-SNAWJCMRSA-N
XLogP5.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(11Z)-tetradeca-11,13-dien-4-one
CID 141483115
tetradeca-4,6,13-trienyl acetate
CID 162896966
20-acetyloxyicos-11-enyl acetate
CID 537116
[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
16-acetyloxyhexadeca-4,12-dienyl acetate
CID 54570942
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
tridec-11-enyl acetate
CID 537063
[(E)-tetradec-12-enyl] acetate
CID 5365773
dec-8-enyl acetate
CID 73186998
[(9Z,11E)-tetradeca-9,11-dienyl] acetate
CID 6441057
tetradeca-1,3-dien-7-one
CID 140791016
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116

Frequently Asked Questions

What is the IUPAC name of [(16E)-4-oxononadeca-16,18-dienyl] acetate?
The IUPAC name of [(16E)-4-oxononadeca-16,18-dienyl] acetate (CID 155469080) is [(16E)-4-oxononadeca-16,18-dienyl] acetate.
What is the SMILES notation for [(16E)-4-oxononadeca-16,18-dienyl] acetate?
The canonical SMILES for [(16E)-4-oxononadeca-16,18-dienyl] acetate is C=C/C=C/CCCCCCCCCCCC(=O)CCCOC(C)=O.
What is the InChIKey of [(16E)-4-oxononadeca-16,18-dienyl] acetate?
The InChIKey is LEHPESCYCQSKJU-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(23)18-16-19-24-20(2)22/h3-5H,1,6-19H2,2H3/b5-4+.
What are the key properties of [(16E)-4-oxononadeca-16,18-dienyl] acetate?
[(16E)-4-oxononadeca-16,18-dienyl] acetate has a molecular weight of 336.52 g/mol, XLogP of 5.93, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(16E)-4-oxononadeca-16,18-dienyl] acetate is sourced from PubChem (CID 155469080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).