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

C36H66O2 — CID 56935960

IUPAC[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-35H2,1-2H3/b7-5-,13-11-,19-17-
InChIKeyFRSHPGGPBXSPRT-JTBMWNAQSA-N
MW530.92 g/mol
LogP12.38
Rot. Bonds30

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

[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate (PubChem CID 56935960) has the molecular formula C36H66O2 and a molecular weight of 530.92 g/mol. Its IUPAC name is [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate.

Molecular Properties

Compound Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
PubChem CID56935960
Molecular FormulaC36H66O2
Molecular Weight530.92 g/mol
Exact Mass530.51
IUPAC Name[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-35H2,1-2H3/b7-5-,13-11-,19-17-
InChIKeyFRSHPGGPBXSPRT-JTBMWNAQSA-N
XLogP12.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.92
LogP ≤ 512.38
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'}

Analyze [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate with MolForge

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Related Compounds

decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(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] octadecanoate?
The IUPAC name of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate (CID 56935960) is [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate.
What is the SMILES notation for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate?
The canonical SMILES for [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate?
The InChIKey is FRSHPGGPBXSPRT-JTBMWNAQSA-N. The full InChI is InChI=1S/C36H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19H,3-4,6,8-10,12,14-16,18,20-35H2,1-2H3/b7-5-,13-11-,19-17-.
What are the key properties of [(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate?
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate has a molecular weight of 530.92 g/mol, XLogP of 12.38, 30 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] octadecanoate is sourced from PubChem (CID 56935960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).