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

C42H76O4 — CID 134725448

IUPAC15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H76O4/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/h8-9,11-12,17-18,40H,3-7,10,13-16,19-39H2,1-2H3,(H,43,44)/b9-8-,12-11-,18-17-
InChIKeyCWDVCACQQIUQSM-YFDZHXBDSA-N
MW645.07 g/mol
LogP13.78
Rot. Bonds36

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

15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid (PubChem CID 134725448) has the molecular formula C42H76O4 and a molecular weight of 645.07 g/mol. Its IUPAC name is 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid.

Molecular Properties

Compound Name15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
PubChem CID134725448
Molecular FormulaC42H76O4
Molecular Weight645.07 g/mol
Exact Mass644.57
IUPAC Name15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H76O4/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/h8-9,11-12,17-18,40H,3-7,10,13-16,19-39H2,1-2H3,(H,43,44)/b9-8-,12-11-,18-17-
InChIKeyCWDVCACQQIUQSM-YFDZHXBDSA-N
XLogP13.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.07
LogP ≤ 513.78
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-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid with MolForge

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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
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
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259

Frequently Asked Questions

What is the IUPAC name of 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid?
The IUPAC name of 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid (CID 134725448) is 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid.
What is the SMILES notation for 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid?
The canonical SMILES for 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid is CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCC)CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid?
The InChIKey is CWDVCACQQIUQSM-YFDZHXBDSA-N. The full InChI is InChI=1S/C42H76O4/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/h8-9,11-12,17-18,40H,3-7,10,13-16,19-39H2,1-2H3,(H,43,44)/b9-8-,12-11-,18-17-.
What are the key properties of 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid?
15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid has a molecular weight of 645.07 g/mol, XLogP of 13.78, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyoctadecanoic acid is sourced from PubChem (CID 134725448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).