(9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate

C34H60O3 — CID 159046518

IUPAC(9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC=O.CCCCCCCC/C=C/C=C\CCOC(C)=O
InChIInChI=1S/C18H32O.C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7,9-10,18H,2-5,8,11-17H2,1H3;10-13H,3-9,14-15H2,1-2H3/b7-6-,10-9-;11-10+,13-12-
InChIKeyJWSMAJYXKKZPDI-GPJJOGFKSA-N
MW516.85 g/mol
LogP10.80
Rot. Bonds25

About (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate

(9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate (PubChem CID 159046518) has the molecular formula C34H60O3 and a molecular weight of 516.85 g/mol. Its IUPAC name is (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate.

Molecular Properties

Compound Name(9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate
PubChem CID159046518
Molecular FormulaC34H60O3
Molecular Weight516.85 g/mol
Exact Mass516.45
IUPAC Name(9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC=O.CCCCCCCC/C=C/C=C\CCOC(C)=O
InChIInChI=1S/C18H32O.C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7,9-10,18H,2-5,8,11-17H2,1H3;10-13H,3-9,14-15H2,1-2H3/b7-6-,10-9-;11-10+,13-12-
InChIKeyJWSMAJYXKKZPDI-GPJJOGFKSA-N
XLogP10.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.85
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] 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

[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal
CID 158183525
[(9Z,12E)-octadeca-9,12-dienyl] acetate
CID 124514536
[(5E,8Z,11E,14E)-icosa-5,8,11,14-tetraenyl] acetate
CID 124937607
heptadeca-9,11-dienyl acetate
CID 168861599
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116
[(8Z)-tetradeca-3,8-dienyl] acetate
CID 175829151
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
hexadec-8-enyl acetate
CID 538136
[(3Z,14Z)-octadeca-3,14-dienyl] acetate
CID 5363264
octadec-8-enyl acetate
CID 538134
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate?
The IUPAC name of (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate (CID 159046518) is (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate.
What is the SMILES notation for (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate?
The canonical SMILES for (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate is CCCCC/C=C\C/C=C\CCCCCCCC=O.CCCCCCCC/C=C/C=C\CCOC(C)=O.
What is the InChIKey of (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate?
The InChIKey is JWSMAJYXKKZPDI-GPJJOGFKSA-N. The full InChI is InChI=1S/C18H32O.C16H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h6-7,9-10,18H,2-5,8,11-17H2,1H3;10-13H,3-9,14-15H2,1-2H3/b7-6-,10-9-;11-10+,13-12-.
What are the key properties of (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate?
(9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate has a molecular weight of 516.85 g/mol, XLogP of 10.80, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate is sourced from PubChem (CID 159046518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).