16-acetyloxyhexadeca-4,12-dienyl acetate

C20H34O4 — CID 54570942

IUPAC16-acetyloxyhexadeca-4,12-dienyl acetate
SMILESCC(=O)OCCCC=CCCCCCCC=CCCCOC(C)=O
InChIInChI=1S/C20H34O4/c1-19(21)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24-20(2)22/h9-12H,3-8,13-18H2,1-2H3
InChIKeyZXFCLIIUIYRZPN-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.13
Rot. Bonds15

About 16-acetyloxyhexadeca-4,12-dienyl acetate

16-acetyloxyhexadeca-4,12-dienyl acetate (PubChem CID 54570942) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 16-acetyloxyhexadeca-4,12-dienyl acetate.

Molecular Properties

Compound Name16-acetyloxyhexadeca-4,12-dienyl acetate
PubChem CID54570942
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name16-acetyloxyhexadeca-4,12-dienyl acetate
SMILESCC(=O)OCCCC=CCCCCCCC=CCCCOC(C)=O
InChIInChI=1S/C20H34O4/c1-19(21)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24-20(2)22/h9-12H,3-8,13-18H2,1-2H3
InChIKeyZXFCLIIUIYRZPN-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4E,12E)-16-acetyloxyhexadeca-4,12-dienyl] acetate
CID 23331437
20-acetyloxyicos-11-enyl acetate
CID 537116
[(E)-18-acetyloxyoctadec-9-enyl] acetate
CID 11783567
[(Z)-tridec-10-enyl] acetate
CID 13086957
octadec-8-enyl acetate
CID 538134
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-tridec-8-enyl] acetate
CID 10014538
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[(E)-14-iodotetradec-11-enyl] acetate
CID 163205043
[(Z)-11-chloroundec-8-enyl] acetate
CID 163204757

Frequently Asked Questions

What is the IUPAC name of 16-acetyloxyhexadeca-4,12-dienyl acetate?
The IUPAC name of 16-acetyloxyhexadeca-4,12-dienyl acetate (CID 54570942) is 16-acetyloxyhexadeca-4,12-dienyl acetate.
What is the SMILES notation for 16-acetyloxyhexadeca-4,12-dienyl acetate?
The canonical SMILES for 16-acetyloxyhexadeca-4,12-dienyl acetate is CC(=O)OCCCC=CCCCCCCC=CCCCOC(C)=O.
What is the InChIKey of 16-acetyloxyhexadeca-4,12-dienyl acetate?
The InChIKey is ZXFCLIIUIYRZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-19(21)23-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-24-20(2)22/h9-12H,3-8,13-18H2,1-2H3.
What are the key properties of 16-acetyloxyhexadeca-4,12-dienyl acetate?
16-acetyloxyhexadeca-4,12-dienyl acetate has a molecular weight of 338.49 g/mol, XLogP of 5.13, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-acetyloxyhexadeca-4,12-dienyl acetate is sourced from PubChem (CID 54570942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).