5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid

C28H50O4 — CID 138257465

IUPAC5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCC)CCCC(=O)O
InChIInChI=1S/C28H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(31)32-26(22-4-2)23-21-24-27(29)30/h8-9,11-12,26H,3-7,10,13-25H2,1-2H3,(H,29,30)/b9-8-,12-11-
InChIKeyRXRLWHOWYZWTJG-MURFETPASA-N
MW450.70 g/mol
LogP8.55
Rot. Bonds23

About 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid

5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid (PubChem CID 138257465) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid.

Molecular Properties

Compound Name5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid
PubChem CID138257465
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCC)CCCC(=O)O
InChIInChI=1S/C28H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(31)32-26(22-4-2)23-21-24-27(29)30/h8-9,11-12,26H,3-7,10,13-25H2,1-2H3,(H,29,30)/b9-8-,12-11-
InChIKeyRXRLWHOWYZWTJG-MURFETPASA-N
XLogP8.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid 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

15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
CID 134777971
21-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid
CID 134733925
12-[(13Z,16Z)-docosa-13,16-dienoyl]oxypentadecanoic acid
CID 134731296
7-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxydecanoic acid
CID 138237724
11-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134747775
15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
CID 134725448
11-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetradecanoic acid
CID 134720568
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyicosanoic acid
CID 134721065
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134752196
5-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoctadecanoic acid
CID 134745298
5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid
CID 134781541
5-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134784554

Frequently Asked Questions

What is the IUPAC name of 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid?
The IUPAC name of 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid (CID 138257465) is 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid.
What is the SMILES notation for 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid?
The canonical SMILES for 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CCC)CCCC(=O)O.
What is the InChIKey of 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid?
The InChIKey is RXRLWHOWYZWTJG-MURFETPASA-N. The full InChI is InChI=1S/C28H50O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28(31)32-26(22-4-2)23-21-24-27(29)30/h8-9,11-12,26H,3-7,10,13-25H2,1-2H3,(H,29,30)/b9-8-,12-11-.
What are the key properties of 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid?
5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid has a molecular weight of 450.70 g/mol, XLogP of 8.55, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid is sourced from PubChem (CID 138257465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).