7-[(Z)-docos-13-enoyl]oxytetracosanoic acid

C46H88O4 — CID 134750724

IUPAC7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-46(49)50-44(41-37-35-38-42-45(47)48)40-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,44H,3-16,18,20-43H2,1-2H3,(H,47,48)/b19-17-
InChIKeyMTJPDOCYYCOLJW-ZPHPHTNESA-N
MW705.21 g/mol
LogP15.79
Rot. Bonds42

About 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid

7-[(Z)-docos-13-enoyl]oxytetracosanoic acid (PubChem CID 134750724) has the molecular formula C46H88O4 and a molecular weight of 705.21 g/mol. Its IUPAC name is 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
PubChem CID134750724
Molecular FormulaC46H88O4
Molecular Weight705.21 g/mol
Exact Mass704.67
IUPAC Name7-[(Z)-docos-13-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-46(49)50-44(41-37-35-38-42-45(47)48)40-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,44H,3-16,18,20-43H2,1-2H3,(H,47,48)/b19-17-
InChIKeyMTJPDOCYYCOLJW-ZPHPHTNESA-N
XLogP15.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.21
LogP ≤ 515.79
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-[(Z)-docos-13-enoyl]oxytetracosanoic 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

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid?
The IUPAC name of 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid (CID 134750724) is 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid?
The canonical SMILES for 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCC(=O)O.
What is the InChIKey of 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid?
The InChIKey is MTJPDOCYYCOLJW-ZPHPHTNESA-N. The full InChI is InChI=1S/C46H88O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39-43-46(49)50-44(41-37-35-38-42-45(47)48)40-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,44H,3-16,18,20-43H2,1-2H3,(H,47,48)/b19-17-.
What are the key properties of 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid?
7-[(Z)-docos-13-enoyl]oxytetracosanoic acid has a molecular weight of 705.21 g/mol, XLogP of 15.79, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-docos-13-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134750724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).