20-[(Z)-icos-11-enoyl]oxytetracosanoic acid

C44H84O4 — CID 134745685

IUPAC20-[(Z)-icos-11-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H84O4/c1-3-5-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-41-44(47)48-42(38-6-4-2)39-35-32-29-26-23-20-17-15-16-18-21-24-27-30-33-36-40-43(45)46/h12-13,42H,3-11,14-41H2,1-2H3,(H,45,46)/b13-12-
InChIKeyKZLPLKIHDXBTJG-SEYXRHQNSA-N
MW677.15 g/mol
LogP15.01
Rot. Bonds40

About 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid

20-[(Z)-icos-11-enoyl]oxytetracosanoic acid (PubChem CID 134745685) has the molecular formula C44H84O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name20-[(Z)-icos-11-enoyl]oxytetracosanoic acid
PubChem CID134745685
Molecular FormulaC44H84O4
Molecular Weight677.15 g/mol
Exact Mass676.64
IUPAC Name20-[(Z)-icos-11-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C44H84O4/c1-3-5-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-41-44(47)48-42(38-6-4-2)39-35-32-29-26-23-20-17-15-16-18-21-24-27-30-33-36-40-43(45)46/h12-13,42H,3-11,14-41H2,1-2H3,(H,45,46)/b13-12-
InChIKeyKZLPLKIHDXBTJG-SEYXRHQNSA-N
XLogP15.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 515.01
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'}

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Related Compounds

7-[(Z)-icos-11-enoyl]oxyundecanoic acid
CID 138224062
9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
CID 138279729
14-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134722773
(Z)-9-pentadecanoyloxyhexacos-15-enoic acid
CID 138187924
9-[(Z)-icos-11-enoyl]oxynonadecanoic acid
CID 138264497
12-[(Z)-docos-13-enoyl]oxydocosanoic acid
CID 134764269
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

Frequently Asked Questions

What is the IUPAC name of 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid?
The IUPAC name of 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid (CID 134745685) is 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid?
The canonical SMILES for 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(CCCC)CCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid?
The InChIKey is KZLPLKIHDXBTJG-SEYXRHQNSA-N. The full InChI is InChI=1S/C44H84O4/c1-3-5-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-41-44(47)48-42(38-6-4-2)39-35-32-29-26-23-20-17-15-16-18-21-24-27-30-33-36-40-43(45)46/h12-13,42H,3-11,14-41H2,1-2H3,(H,45,46)/b13-12-.
What are the key properties of 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid?
20-[(Z)-icos-11-enoyl]oxytetracosanoic acid has a molecular weight of 677.15 g/mol, XLogP of 15.01, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(Z)-icos-11-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134745685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).