octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C28H48O2 — CID 6437641

IUPACoctyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC
InChIInChI=1S/C28H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28(29)30-27-25-23-10-8-6-4-2/h11-12,14-15,17-18,20-21H,3-10,13,16,19,22-27H2,1-2H3/b12-11-,15-14-,18-17-,21-20-
InChIKeySNBGYRRBRAGXNX-FORXSXPXSA-N
MW416.69 g/mol
LogP9.04
Rot. Bonds21

About octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 6437641) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Nameoctyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID6437641
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Nameoctyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC
InChIInChI=1S/C28H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28(29)30-27-25-23-10-8-6-4-2/h11-12,14-15,17-18,20-21H,3-10,13,16,19,22-27H2,1-2H3/b12-11-,15-14-,18-17-,21-20-
InChIKeySNBGYRRBRAGXNX-FORXSXPXSA-N
XLogP9.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 59.04
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'}

Analyze octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
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

Frequently Asked Questions

What is the IUPAC name of octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 6437641) is octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCCCCCCC.
What is the InChIKey of octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is SNBGYRRBRAGXNX-FORXSXPXSA-N. The full InChI is InChI=1S/C28H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28(29)30-27-25-23-10-8-6-4-2/h11-12,14-15,17-18,20-21H,3-10,13,16,19,22-27H2,1-2H3/b12-11-,15-14-,18-17-,21-20-.
What are the key properties of octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 416.69 g/mol, XLogP of 9.04, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 6437641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).