[(9Z,12Z)-octadeca-9,12-dienyl] butanoate

C22H40O2 — CID 171634322

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCC
InChIInChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h8-9,11-12H,3-7,10,13-21H2,1-2H3/b9-8-,12-11-
InChIKeyDPVBATIDYNEETI-MURFETPASA-N
MW336.56 g/mol
LogP7.14
Rot. Bonds17

About [(9Z,12Z)-octadeca-9,12-dienyl] butanoate

[(9Z,12Z)-octadeca-9,12-dienyl] butanoate (PubChem CID 171634322) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] butanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
PubChem CID171634322
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCC
InChIInChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h8-9,11-12H,3-7,10,13-21H2,1-2H3/b9-8-,12-11-
InChIKeyDPVBATIDYNEETI-MURFETPASA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
decyl octadeca-9,12,15-trienoate
CID 54331899

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] butanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] butanoate (CID 171634322) is [(9Z,12Z)-octadeca-9,12-dienyl] butanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] butanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] butanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCC.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] butanoate?
The InChIKey is DPVBATIDYNEETI-MURFETPASA-N. The full InChI is InChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22(23)20-4-2/h8-9,11-12H,3-7,10,13-21H2,1-2H3/b9-8-,12-11-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] butanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate has a molecular weight of 336.56 g/mol, XLogP of 7.14, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] butanoate is sourced from PubChem (CID 171634322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).