[(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate

C22H32O4 — CID 44613548

IUPAC[(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate
SMILESCC(=O)OC/C=C/C=C/C#CC/C=C\CCCCCCCCOC(C)=O
InChIInChI=1S/C22H32O4/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/h3-4,12,14,16,18H,5-7,9,11,13,15,17,19-20H2,1-2H3/b4-3-,14-12+,18-16+
InChIKeyDTZDZUCBLITYQY-IYCXIOHDSA-N
MW360.49 g/mol
LogP4.91
Rot. Bonds13

About [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate

[(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate (PubChem CID 44613548) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate.

Molecular Properties

Compound Name[(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate
PubChem CID44613548
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate
SMILESCC(=O)OC/C=C/C=C/C#CC/C=C\CCCCCCCCOC(C)=O
InChIInChI=1S/C22H32O4/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/h3-4,12,14,16,18H,5-7,9,11,13,15,17,19-20H2,1-2H3/b4-3-,14-12+,18-16+
InChIKeyDTZDZUCBLITYQY-IYCXIOHDSA-N
XLogP4.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.91
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate?
The IUPAC name of [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate (CID 44613548) is [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate.
What is the SMILES notation for [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate?
The canonical SMILES for [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate is CC(=O)OC/C=C/C=C/C#CC/C=C\CCCCCCCCOC(C)=O.
What is the InChIKey of [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate?
The InChIKey is DTZDZUCBLITYQY-IYCXIOHDSA-N. The full InChI is InChI=1S/C22H32O4/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/h3-4,12,14,16,18H,5-7,9,11,13,15,17,19-20H2,1-2H3/b4-3-,14-12+,18-16+.
What are the key properties of [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate?
[(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,14E,16E)-18-acetyloxyoctadeca-9,14,16-trien-12-ynyl] acetate is sourced from PubChem (CID 44613548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).