20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid

C46H88O4 — CID 134739895

IUPAC20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-40-43-46(49)50-44(4-2)41-38-35-32-29-26-23-20-18-19-21-24-27-30-33-36-39-42-45(47)48/h11-12,44H,3-10,13-43H2,1-2H3,(H,47,48)/b12-11-
InChIKeyIYBVEPBZORHABK-QXMHVHEDSA-N
MW705.21 g/mol
LogP15.79
Rot. Bonds42

About 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid

20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid (PubChem CID 134739895) has the molecular formula C46H88O4 and a molecular weight of 705.21 g/mol. Its IUPAC name is 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid.

Molecular Properties

Compound Name20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
PubChem CID134739895
Molecular FormulaC46H88O4
Molecular Weight705.21 g/mol
Exact Mass704.67
IUPAC Name20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-40-43-46(49)50-44(4-2)41-38-35-32-29-26-23-20-18-19-21-24-27-30-33-36-39-42-45(47)48/h11-12,44H,3-10,13-43H2,1-2H3,(H,47,48)/b12-11-
InChIKeyIYBVEPBZORHABK-QXMHVHEDSA-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

18-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134765926
5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid
CID 138170609
16-[(Z)-pentadec-10-enoyl]oxyoctadecanoic acid
CID 134775725
14-[(13Z,16Z)-docosa-13,16-dienoyl]oxyhexadecanoic acid
CID 134780593
14-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxyhexadecanoic acid
CID 134753326
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadecanoic acid
CID 134723364
16-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyoctadecanoic acid
CID 134738229
12-[(9Z,12Z)-octadeca-9,12-dienoyl]oxytetradecanoic acid
CID 134740628
5-[(Z)-tetradec-9-enoyl]oxyheptanoic acid
CID 138129243
9-[(Z)-pentadec-9-enoyl]oxyheptadecanoic acid
CID 138127603
9-[(Z)-hexacos-15-enoyl]oxyhexacosanoic acid
CID 138279729
14-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134722773

Frequently Asked Questions

What is the IUPAC name of 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The IUPAC name of 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid (CID 134739895) is 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid.
What is the SMILES notation for 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The canonical SMILES for 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The InChIKey is IYBVEPBZORHABK-QXMHVHEDSA-N. The full InChI is InChI=1S/C46H88O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-28-31-34-37-40-43-46(49)50-44(4-2)41-38-35-32-29-26-23-20-18-19-21-24-27-30-33-36-39-42-45(47)48/h11-12,44H,3-10,13-43H2,1-2H3,(H,47,48)/b12-11-.
What are the key properties of 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
20-[(Z)-tetracos-15-enoyl]oxydocosanoic 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 20-[(Z)-tetracos-15-enoyl]oxydocosanoic acid is sourced from PubChem (CID 134739895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).