5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid

C39H70O4 — CID 134781541

IUPAC5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C39H70O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-36-39(42)43-37(34-32-35-38(40)41)33-30-28-26-12-10-8-6-4-2/h11,13,15-16,21-22,37H,3-10,12,14,17-20,23-36H2,1-2H3,(H,40,41)/b13-11-,16-15-,22-21-
InChIKeyYKLAJCXGVFWXFO-DOUPBYNDSA-N
MW602.99 g/mol
LogP12.61
Rot. Bonds33

About 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid

5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid (PubChem CID 134781541) has the molecular formula C39H70O4 and a molecular weight of 602.99 g/mol. Its IUPAC name is 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid.

Molecular Properties

Compound Name5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid
PubChem CID134781541
Molecular FormulaC39H70O4
Molecular Weight602.99 g/mol
Exact Mass602.53
IUPAC Name5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCC(=O)O
InChIInChI=1S/C39H70O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-36-39(42)43-37(34-32-35-38(40)41)33-30-28-26-12-10-8-6-4-2/h11,13,15-16,21-22,37H,3-10,12,14,17-20,23-36H2,1-2H3,(H,40,41)/b13-11-,16-15-,22-21-
InChIKeyYKLAJCXGVFWXFO-DOUPBYNDSA-N
XLogP12.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 512.61
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-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid with MolForge

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Related Compounds

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,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134784554
5-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyoctadecanoic acid
CID 134721449
(15Z,18Z)-9-[(Z)-heptadec-9-enoyl]oxyhexacosa-15,18-dienoic acid
CID 138282596
(15Z,18Z)-9-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxyhexacosa-15,18-dienoic acid
CID 138126695
6-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
CID 134739144
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813
8-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyhexadecanoic acid
CID 138238916
8-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypentadecanoic acid
CID 134736256

Frequently Asked Questions

What is the IUPAC name of 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid?
The IUPAC name of 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid (CID 134781541) is 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid.
What is the SMILES notation for 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid?
The canonical SMILES for 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid is CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCC)CCCC(=O)O.
What is the InChIKey of 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid?
The InChIKey is YKLAJCXGVFWXFO-DOUPBYNDSA-N. The full InChI is InChI=1S/C39H70O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-36-39(42)43-37(34-32-35-38(40)41)33-30-28-26-12-10-8-6-4-2/h11,13,15-16,21-22,37H,3-10,12,14,17-20,23-36H2,1-2H3,(H,40,41)/b13-11-,16-15-,22-21-.
What are the key properties of 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid?
5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid has a molecular weight of 602.99 g/mol, XLogP of 12.61, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxypentadecanoic acid is sourced from PubChem (CID 134781541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).