18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate

C22H32O4 — CID 75082541

IUPAC18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate
SMILESCC(=O)OCC=CC=CC#CCC=CCCCCCCCCOC(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
InChIKeyDTZDZUCBLITYQY-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.91
Rot. Bonds13

About 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate

18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate (PubChem CID 75082541) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate.

Molecular Properties

Compound Name18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate
PubChem CID75082541
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate
SMILESCC(=O)OCC=CC=CC#CCC=CCCCCCCCCOC(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
InChIKeyDTZDZUCBLITYQY-UHFFFAOYSA-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'}

Analyze 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

E,E-10,12-Hexadecadien-1-ol acetate
CID 5363391
[(2E,4E,8E,10E)-heptadeca-2,4,8,10-tetraen-6-ynyl] acetate
CID 44613434
(2E,4E,9Z)-heptadecatriene-6-yn-1-yl acetate
CID 44613435
(2E,4E,9Z)-octadecatriene-6-yne-1,18-diyl diacetate
CID 44613548
11Z,13Z-Hexadecadienyl acetate
CID 5363385
8Z,10Z-Hexadecadienyl acetate
CID 5363392
10E,12Z-Hexadecadienyl acetate
CID 14479659
[(2E,8E,10E,14S)-14-acetyloxyheptadeca-2,8,10-trien-4,6-diynyl] acetate
CID 122184839
Seselidiol Diacetate
CID 14753642
11E,13E-Hexadecadienyl acetate
CID 14185805
(E,Z)-11,13-hexadecadienyl acetate
CID 14185806
[(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diynyl] acetate
CID 21670287

Frequently Asked Questions

What is the IUPAC name of 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate?
The IUPAC name of 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate (CID 75082541) is 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate.
What is the SMILES notation for 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate?
The canonical SMILES for 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate is CC(=O)OCC=CC=CC#CCC=CCCCCCCCCOC(C)=O.
What is the InChIKey of 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate?
The InChIKey is DTZDZUCBLITYQY-UHFFFAOYSA-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.
What are the key properties of 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate?
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 18-acetyloxyoctadeca-9,14,16-trien-12-ynyl acetate is sourced from PubChem (CID 75082541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).