10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid

C38H68O4 — CID 134748982

IUPAC10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C38H68O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-35-38(41)42-36(32-6-4-2)33-29-26-24-25-27-30-34-37(39)40/h9-10,12-13,18-19,36H,3-8,11,14-17,20-35H2,1-2H3,(H,39,40)/b10-9-,13-12-,19-18-
InChIKeyMCSFSDAQLQIDTA-ZMTRNBDSSA-N
MW588.96 g/mol
LogP12.22
Rot. Bonds32

About 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid

10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid (PubChem CID 134748982) has the molecular formula C38H68O4 and a molecular weight of 588.96 g/mol. Its IUPAC name is 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid.

Molecular Properties

Compound Name10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid
PubChem CID134748982
Molecular FormulaC38H68O4
Molecular Weight588.96 g/mol
Exact Mass588.51
IUPAC Name10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid
SMILESCCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCC)CCCCCCCCC(=O)O
InChIInChI=1S/C38H68O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-35-38(41)42-36(32-6-4-2)33-29-26-24-25-27-30-34-37(39)40/h9-10,12-13,18-19,36H,3-8,11,14-17,20-35H2,1-2H3,(H,39,40)/b10-9-,13-12-,19-18-
InChIKeyMCSFSDAQLQIDTA-ZMTRNBDSSA-N
XLogP12.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.96
LogP ≤ 512.22
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 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid with MolForge

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Related Compounds

20-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxytetracosanoic acid
CID 134781584
7-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxyundecanoic acid
CID 138152124
12-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134730897
18-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid
CID 134785723
11-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypentadecanoic acid
CID 134752461
9-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadecanoic acid
CID 138222259
7-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetracosanoic acid
CID 134720756
17-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetracosanoic acid
CID 134733306
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxytetracosanoic acid
CID 134725515
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464

Frequently Asked Questions

What is the IUPAC name of 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid?
The IUPAC name of 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid (CID 134748982) is 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid.
What is the SMILES notation for 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid?
The canonical SMILES for 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid is CCCCC/C=C\C/C=C\CCCC/C=C\CCCCCCCC(=O)OC(CCCC)CCCCCCCCC(=O)O.
What is the InChIKey of 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid?
The InChIKey is MCSFSDAQLQIDTA-ZMTRNBDSSA-N. The full InChI is InChI=1S/C38H68O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-35-38(41)42-36(32-6-4-2)33-29-26-24-25-27-30-34-37(39)40/h9-10,12-13,18-19,36H,3-8,11,14-17,20-35H2,1-2H3,(H,39,40)/b10-9-,13-12-,19-18-.
What are the key properties of 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid?
10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid has a molecular weight of 588.96 g/mol, XLogP of 12.22, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxytetradecanoic acid is sourced from PubChem (CID 134748982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).