[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal

C30H52O3 — CID 158183525

IUPAC[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal
SMILESCCCC/C=C/C=C\CCCCOC(C)=O.CCCC/C=C\C=C\CCCCCCCC=O
InChIInChI=1S/C16H28O.C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-8,16H,2-4,9-15H2,1H3;6-9H,3-5,10-13H2,1-2H3/b6-5-,8-7+;7-6+,9-8-
InChIKeyFYWMEECRWVAZFB-SVNNFNDHSA-N
MW460.74 g/mol
LogP9.24
Rot. Bonds21

About [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal

[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal (PubChem CID 158183525) has the molecular formula C30H52O3 and a molecular weight of 460.74 g/mol. Its IUPAC name is [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal.

Molecular Properties

Compound Name[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal
PubChem CID158183525
Molecular FormulaC30H52O3
Molecular Weight460.74 g/mol
Exact Mass460.39
IUPAC Name[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal
SMILESCCCC/C=C/C=C\CCCCOC(C)=O.CCCC/C=C\C=C\CCCCCCCC=O
InChIInChI=1S/C16H28O.C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-8,16H,2-4,9-15H2,1H3;6-9H,3-5,10-13H2,1-2H3/b6-5-,8-7+;7-6+,9-8-
InChIKeyFYWMEECRWVAZFB-SVNNFNDHSA-N
XLogP9.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 59.24
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

heptadeca-9,11-dienyl acetate
CID 168861599
[(4Z,6Z)-hexadeca-4,6-dienyl] acetate
CID 91751116
[(Z)-octadec-13-enyl] acetate
CID 5363293
[(Z)-tridec-8-enyl] acetate
CID 10014538
(9Z,12Z)-octadeca-9,12-dienal;[(3Z,5E)-tetradeca-3,5-dienyl] acetate
CID 159046518
[(Z)-dec-5-enyl] acetate
CID 5363513
[(9Z,11E)-tetradeca-9,11-dienyl] acetate
CID 6441057
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
(9Z,11E)-hexadeca-9,11-dienal
CID 11172431

Frequently Asked Questions

What is the IUPAC name of [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal?
The IUPAC name of [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal (CID 158183525) is [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal.
What is the SMILES notation for [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal?
The canonical SMILES for [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal is CCCC/C=C/C=C\CCCCOC(C)=O.CCCC/C=C\C=C\CCCCCCCC=O.
What is the InChIKey of [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal?
The InChIKey is FYWMEECRWVAZFB-SVNNFNDHSA-N. The full InChI is InChI=1S/C16H28O.C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h5-8,16H,2-4,9-15H2,1H3;6-9H,3-5,10-13H2,1-2H3/b6-5-,8-7+;7-6+,9-8-.
What are the key properties of [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal?
[(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal has a molecular weight of 460.74 g/mol, XLogP of 9.24, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,7E)-dodeca-5,7-dienyl] acetate;(9E,11Z)-hexadeca-9,11-dienal is sourced from PubChem (CID 158183525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).