decyl octadeca-9,12,15-trienoate

C28H50O2 — CID 54331899

IUPACdecyl octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C28H50O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16H,3-4,6,8-10,12,14,17-27H2,1-2H3
InChIKeySYXOMUPUYUQKTB-UHFFFAOYSA-N
MW418.71 g/mol
LogP9.26
Rot. Bonds22

About decyl octadeca-9,12,15-trienoate

decyl octadeca-9,12,15-trienoate (PubChem CID 54331899) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is decyl octadeca-9,12,15-trienoate.

Molecular Properties

Compound Namedecyl octadeca-9,12,15-trienoate
PubChem CID54331899
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Namedecyl octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCC
InChIInChI=1S/C28H50O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16H,3-4,6,8-10,12,14,17-27H2,1-2H3
InChIKeySYXOMUPUYUQKTB-UHFFFAOYSA-N
XLogP9.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 59.26
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
[(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 decyl octadeca-9,12,15-trienoate?
The IUPAC name of decyl octadeca-9,12,15-trienoate (CID 54331899) is decyl octadeca-9,12,15-trienoate.
What is the SMILES notation for decyl octadeca-9,12,15-trienoate?
The canonical SMILES for decyl octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCC.
What is the InChIKey of decyl octadeca-9,12,15-trienoate?
The InChIKey is SYXOMUPUYUQKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28(29)30-27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16H,3-4,6,8-10,12,14,17-27H2,1-2H3.
What are the key properties of decyl octadeca-9,12,15-trienoate?
decyl octadeca-9,12,15-trienoate has a molecular weight of 418.71 g/mol, XLogP of 9.26, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl octadeca-9,12,15-trienoate is sourced from PubChem (CID 54331899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).