[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate

C36H66O4 — CID 162095329

IUPAC[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate
SMILESCC/C=C\CCCCCCCCCCOC(C)=O.CCCC/C=C/CCCCCCCC/C=C\CCOC(C)=O
InChIInChI=1S/C20H36O2.C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3;4-5H,3,6-15H2,1-2H3/b7-6+,17-16-;5-4-
InChIKeyZEEBJUULEGTEAZ-UJLUPQLZSA-N
MW562.92 g/mol
LogP11.39
Rot. Bonds27

About [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate

[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate (PubChem CID 162095329) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate.

Molecular Properties

Compound Name[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate
PubChem CID162095329
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate
SMILESCC/C=C\CCCCCCCCCCOC(C)=O.CCCC/C=C/CCCCCCCC/C=C\CCOC(C)=O
InChIInChI=1S/C20H36O2.C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3;4-5H,3,6-15H2,1-2H3/b7-6+,17-16-;5-4-
InChIKeyZEEBJUULEGTEAZ-UJLUPQLZSA-N
XLogP11.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 511.39
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

[(Z)-tridec-8-enyl] acetate
CID 10014538
[(Z)-tridec-10-enyl] acetate
CID 13086957
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-dec-5-enyl] acetate
CID 5363513
octadec-8-enyl acetate
CID 538134
hexadec-8-enyl acetate
CID 538136
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
[(3Z,14Z)-octadeca-3,14-dienyl] acetate
CID 5363264
[(8Z)-tetradeca-3,8-dienyl] acetate
CID 175829151
20-acetyloxyicos-11-enyl acetate
CID 537116

Frequently Asked Questions

What is the IUPAC name of [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate?
The IUPAC name of [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate (CID 162095329) is [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate.
What is the SMILES notation for [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate?
The canonical SMILES for [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate is CC/C=C\CCCCCCCCCCOC(C)=O.CCCC/C=C/CCCCCCCC/C=C\CCOC(C)=O.
What is the InChIKey of [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate?
The InChIKey is ZEEBJUULEGTEAZ-UJLUPQLZSA-N. The full InChI is InChI=1S/C20H36O2.C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3;4-5H,3,6-15H2,1-2H3/b7-6+,17-16-;5-4-.
What are the key properties of [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate?
[(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate has a molecular weight of 562.92 g/mol, XLogP of 11.39, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,13E)-octadeca-3,13-dienyl] acetate;[(Z)-tetradec-11-enyl] acetate is sourced from PubChem (CID 162095329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).