[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate

C32H58O2 — CID 56935933

IUPAC[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15,18-31H2,1-2H3/b7-5-,13-11-,17-16-
InChIKeyDMZUMQCKZULDPE-YYPVPKODSA-N
MW474.81 g/mol
LogP10.82
Rot. Bonds26

About [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate (PubChem CID 56935933) has the molecular formula C32H58O2 and a molecular weight of 474.81 g/mol. Its IUPAC name is [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate.

Molecular Properties

Compound Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
PubChem CID56935933
Molecular FormulaC32H58O2
Molecular Weight474.81 g/mol
Exact Mass474.44
IUPAC Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C32H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15,18-31H2,1-2H3/b7-5-,13-11-,17-16-
InChIKeyDMZUMQCKZULDPE-YYPVPKODSA-N
XLogP10.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 510.82
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

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate?
The IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate (CID 56935933) is [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate.
What is the SMILES notation for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate?
The canonical SMILES for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate?
The InChIKey is DMZUMQCKZULDPE-YYPVPKODSA-N. The full InChI is InChI=1S/C32H58O2/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-34-32(33)30-28-26-24-22-20-14-12-10-8-6-4-2/h5,7,11,13,16-17H,3-4,6,8-10,12,14-15,18-31H2,1-2H3/b7-5-,13-11-,17-16-.
What are the key properties of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate?
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate has a molecular weight of 474.81 g/mol, XLogP of 10.82, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate is sourced from PubChem (CID 56935933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).