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

C46H88O4 — CID 134752125

IUPAC21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-40-43-46(49)50-44(2)41-38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-39-42-45(47)48/h10-11,44H,3-9,12-43H2,1-2H3,(H,47,48)/b11-10-
InChIKeyNFTKRAZAUAJKDQ-KHPPLWFESA-N
MW705.21 g/mol
LogP15.79
Rot. Bonds42

About 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid

21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid (PubChem CID 134752125) has the molecular formula C46H88O4 and a molecular weight of 705.21 g/mol. Its IUPAC name is 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid.

Molecular Properties

Compound Name21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
PubChem CID134752125
Molecular FormulaC46H88O4
Molecular Weight705.21 g/mol
Exact Mass704.67
IUPAC Name21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C46H88O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-40-43-46(49)50-44(2)41-38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-39-42-45(47)48/h10-11,44H,3-9,12-43H2,1-2H3,(H,47,48)/b11-10-
InChIKeyNFTKRAZAUAJKDQ-KHPPLWFESA-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 21-[(Z)-tetracos-15-enoyl]oxydocosanoic 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

23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
23-[(Z)-tetradec-9-enoyl]oxytetracosanoic acid
CID 134757002
5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
CID 138191068
21-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134726557
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
5-pentadecanoyloxyhexanoic acid
CID 138134299

Frequently Asked Questions

What is the IUPAC name of 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The IUPAC name of 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid (CID 134752125) is 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid.
What is the SMILES notation for 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The canonical SMILES for 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
The InChIKey is NFTKRAZAUAJKDQ-KHPPLWFESA-N. The full InChI is InChI=1S/C46H88O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34-37-40-43-46(49)50-44(2)41-38-35-32-29-26-23-20-17-16-18-21-24-27-30-33-36-39-42-45(47)48/h10-11,44H,3-9,12-43H2,1-2H3,(H,47,48)/b11-10-.
What are the key properties of 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid?
21-[(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 21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid is sourced from PubChem (CID 134752125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).