tetradecyl octadeca-9,12-dienoate

C32H60O2 — CID 54019508

IUPACtetradecyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18H,3-10,12,14-16,19-31H2,1-2H3
InChIKeyKXYOLBNLWIITKZ-UHFFFAOYSA-N
MW476.83 g/mol
LogP11.04
Rot. Bonds27

About tetradecyl octadeca-9,12-dienoate

tetradecyl octadeca-9,12-dienoate (PubChem CID 54019508) has the molecular formula C32H60O2 and a molecular weight of 476.83 g/mol. Its IUPAC name is tetradecyl octadeca-9,12-dienoate.

Molecular Properties

Compound Nametetradecyl octadeca-9,12-dienoate
PubChem CID54019508
Molecular FormulaC32H60O2
Molecular Weight476.83 g/mol
Exact Mass476.46
IUPAC Nametetradecyl octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCC
InChIInChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18H,3-10,12,14-16,19-31H2,1-2H3
InChIKeyKXYOLBNLWIITKZ-UHFFFAOYSA-N
XLogP11.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.83
LogP ≤ 511.04
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
tricosyl octadeca-9,12-dienoate
CID 162927514
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
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
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
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

Frequently Asked Questions

What is the IUPAC name of tetradecyl octadeca-9,12-dienoate?
The IUPAC name of tetradecyl octadeca-9,12-dienoate (CID 54019508) is tetradecyl octadeca-9,12-dienoate.
What is the SMILES notation for tetradecyl octadeca-9,12-dienoate?
The canonical SMILES for tetradecyl octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCC.
What is the InChIKey of tetradecyl octadeca-9,12-dienoate?
The InChIKey is KXYOLBNLWIITKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18H,3-10,12,14-16,19-31H2,1-2H3.
What are the key properties of tetradecyl octadeca-9,12-dienoate?
tetradecyl octadeca-9,12-dienoate has a molecular weight of 476.83 g/mol, XLogP of 11.04, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl octadeca-9,12-dienoate is sourced from PubChem (CID 54019508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).