7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid

C28H48O4 — CID 138312809

IUPAC7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCC(=O)O
InChIInChI=1S/C28H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-28(31)32-26(22-4-2)23-19-18-20-24-27(29)30/h5-6,8-9,11-12,26H,3-4,7,10,13-25H2,1-2H3,(H,29,30)/b6-5-,9-8-,12-11-
InChIKeyZHCOENMHTWMALL-AGRJPVHOSA-N
MW448.69 g/mol
LogP8.32
Rot. Bonds22

About 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid

7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid (PubChem CID 138312809) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid.

Molecular Properties

Compound Name7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid
PubChem CID138312809
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCC(=O)O
InChIInChI=1S/C28H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-28(31)32-26(22-4-2)23-19-18-20-24-27(29)30/h5-6,8-9,11-12,26H,3-4,7,10,13-25H2,1-2H3,(H,29,30)/b6-5-,9-8-,12-11-
InChIKeyZHCOENMHTWMALL-AGRJPVHOSA-N
XLogP8.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 58.32
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 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic 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

13-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexadecanoic acid
CID 134720787
7-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxydecanoic acid
CID 138204470
11-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxytetradecanoic acid
CID 134785605
14-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadecanoic acid
CID 134784615
13-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxyhexadecanoic acid
CID 134777500
(14Z,17Z,20Z,23Z)-9-[(Z)-tridec-9-enoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
CID 138251229
(14Z,17Z,20Z,23Z)-9-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxyhexacosa-14,17,20,23-tetraenoic acid
CID 138176558
15-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxytetracosanoic acid
CID 134741611
8-[(13Z,16Z,19Z)-docosa-13,16,19-trienoyl]oxyheptadecanoic acid
CID 134762201
8-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxyheptadecanoic acid
CID 134766628
9-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxytricosanoic acid
CID 138139564
11-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyheptadecanoic acid
CID 134740070

Frequently Asked Questions

What is the IUPAC name of 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid?
The IUPAC name of 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid (CID 138312809) is 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid.
What is the SMILES notation for 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid?
The canonical SMILES for 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(CCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid?
The InChIKey is ZHCOENMHTWMALL-AGRJPVHOSA-N. The full InChI is InChI=1S/C28H48O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-28(31)32-26(22-4-2)23-19-18-20-24-27(29)30/h5-6,8-9,11-12,26H,3-4,7,10,13-25H2,1-2H3,(H,29,30)/b6-5-,9-8-,12-11-.
What are the key properties of 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid?
7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid has a molecular weight of 448.69 g/mol, XLogP of 8.32, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxydecanoic acid is sourced from PubChem (CID 138312809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).