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

C46H88O4 — CID 134726345

IUPAC14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-31-35-39-43-46(49)50-44(40-36-32-28-12-10-8-6-4-2)41-37-33-29-25-23-24-26-30-34-38-42-45(47)48/h15-16,44H,3-14,17-43H2,1-2H3,(H,47,48)/b16-15-
InChIKeyDDYVMMJSEUOECO-NXVVXOECSA-N
MW705.21 g/mol
LogP15.79
Rot. Bonds42

About 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid

14-[(Z)-docos-13-enoyl]oxytetracosanoic acid (PubChem CID 134726345) has the molecular formula C46H88O4 and a molecular weight of 705.21 g/mol. Its IUPAC name is 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
PubChem CID134726345
Molecular FormulaC46H88O4
Molecular Weight705.21 g/mol
Exact Mass704.67
IUPAC Name14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-31-35-39-43-46(49)50-44(40-36-32-28-12-10-8-6-4-2)41-37-33-29-25-23-24-26-30-34-38-42-45(47)48/h15-16,44H,3-14,17-43H2,1-2H3,(H,47,48)/b16-15-
InChIKeyDDYVMMJSEUOECO-NXVVXOECSA-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'}

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Related Compounds

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
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
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530

Frequently Asked Questions

What is the IUPAC name of 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid?
The IUPAC name of 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid (CID 134726345) is 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid?
The canonical SMILES for 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid?
The InChIKey is DDYVMMJSEUOECO-NXVVXOECSA-N. The full InChI is InChI=1S/C46H88O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-27-31-35-39-43-46(49)50-44(40-36-32-28-12-10-8-6-4-2)41-37-33-29-25-23-24-26-30-34-38-42-45(47)48/h15-16,44H,3-14,17-43H2,1-2H3,(H,47,48)/b16-15-.
What are the key properties of 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid?
14-[(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 14-[(Z)-docos-13-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134726345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).