15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid

C42H78O4 — CID 134777971

IUPAC15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H78O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-39-42(45)46-40(36-4-2)37-33-30-27-24-21-20-22-25-28-31-34-38-41(43)44/h8-9,11-12,40H,3-7,10,13-39H2,1-2H3,(H,43,44)/b9-8-,12-11-
InChIKeyXCBUJDYSBZNRCJ-MURFETPASA-N
MW647.08 g/mol
LogP14.01
Rot. Bonds37

About 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid

15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid (PubChem CID 134777971) has the molecular formula C42H78O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
PubChem CID134777971
Molecular FormulaC42H78O4
Molecular Weight647.08 g/mol
Exact Mass646.59
IUPAC Name15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H78O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-39-42(45)46-40(36-4-2)37-33-30-27-24-21-20-22-25-28-31-34-38-41(43)44/h8-9,11-12,40H,3-7,10,13-39H2,1-2H3,(H,43,44)/b9-8-,12-11-
InChIKeyXCBUJDYSBZNRCJ-MURFETPASA-N
XLogP14.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.08
LogP ≤ 514.01
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 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid with MolForge

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Related Compounds

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-[(11Z,14Z)-icosa-11,14-dienoyl]oxyoctanoic acid
CID 138257465
8-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyhexadecanoic acid
CID 134762861
16-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxydocosanoic acid
CID 134719166
7-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134725089
8-[(11Z,14Z)-icosa-11,14-dienoyl]oxydocosanoic acid
CID 134762189
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxytetracosanoic acid
CID 134725515

Frequently Asked Questions

What is the IUPAC name of 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid?
The IUPAC name of 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid (CID 134777971) is 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid.
What is the SMILES notation for 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid?
The canonical SMILES for 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid?
The InChIKey is XCBUJDYSBZNRCJ-MURFETPASA-N. The full InChI is InChI=1S/C42H78O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-39-42(45)46-40(36-4-2)37-33-30-27-24-21-20-22-25-28-31-34-38-41(43)44/h8-9,11-12,40H,3-7,10,13-39H2,1-2H3,(H,43,44)/b9-8-,12-11-.
What are the key properties of 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid?
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid has a molecular weight of 647.08 g/mol, XLogP of 14.01, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134777971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).