[(E)-18-acetyloxyoctadec-9-enyl] acetate

C22H40O4 — CID 11783567

IUPAC[(E)-18-acetyloxyoctadec-9-enyl] acetate
SMILESCC(=O)OCCCCCCCC/C=C/CCCCCCCCOC(C)=O
InChIInChI=1S/C22H40O4/c1-21(23)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-22(2)24/h3-4H,5-20H2,1-2H3/b4-3+
InChIKeyZBQNNDKDYVHYLS-ONEGZZNKSA-N
MW368.56 g/mol
LogP6.13
Rot. Bonds18

About [(E)-18-acetyloxyoctadec-9-enyl] acetate

[(E)-18-acetyloxyoctadec-9-enyl] acetate (PubChem CID 11783567) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is [(E)-18-acetyloxyoctadec-9-enyl] acetate.

Molecular Properties

Compound Name[(E)-18-acetyloxyoctadec-9-enyl] acetate
PubChem CID11783567
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name[(E)-18-acetyloxyoctadec-9-enyl] acetate
SMILESCC(=O)OCCCCCCCC/C=C/CCCCCCCCOC(C)=O
InChIInChI=1S/C22H40O4/c1-21(23)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-22(2)24/h3-4H,5-20H2,1-2H3/b4-3+
InChIKeyZBQNNDKDYVHYLS-ONEGZZNKSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 56.13
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

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
[(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 [(E)-18-acetyloxyoctadec-9-enyl] acetate?
The IUPAC name of [(E)-18-acetyloxyoctadec-9-enyl] acetate (CID 11783567) is [(E)-18-acetyloxyoctadec-9-enyl] acetate.
What is the SMILES notation for [(E)-18-acetyloxyoctadec-9-enyl] acetate?
The canonical SMILES for [(E)-18-acetyloxyoctadec-9-enyl] acetate is CC(=O)OCCCCCCCC/C=C/CCCCCCCCOC(C)=O.
What is the InChIKey of [(E)-18-acetyloxyoctadec-9-enyl] acetate?
The InChIKey is ZBQNNDKDYVHYLS-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H40O4/c1-21(23)25-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-26-22(2)24/h3-4H,5-20H2,1-2H3/b4-3+.
What are the key properties of [(E)-18-acetyloxyoctadec-9-enyl] acetate?
[(E)-18-acetyloxyoctadec-9-enyl] acetate has a molecular weight of 368.56 g/mol, XLogP of 6.13, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-18-acetyloxyoctadec-9-enyl] acetate is sourced from PubChem (CID 11783567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).