(21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid

C77H150O3 — CID 5282276

IUPAC(21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/b32-31-,47-46+
InChIKeyOTBHVUMGIGNBIY-FZQKJBIYSA-N
MW1124.04 g/mol
LogP27.73
Rot. Bonds72

About (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid

(21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid (PubChem CID 5282276) has the molecular formula C77H150O3 and a molecular weight of 1124.04 g/mol. Its IUPAC name is (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid.

Molecular Properties

Compound Name(21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid
PubChem CID5282276
Molecular FormulaC77H150O3
Molecular Weight1124.04 g/mol
Exact Mass1123.16
IUPAC Name(21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/b32-31-,47-46+
InChIKeyOTBHVUMGIGNBIY-FZQKJBIYSA-N
XLogP27.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds72
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001124.04
LogP ≤ 527.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid?
The IUPAC name of (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid (CID 5282276) is (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid.
What is the SMILES notation for (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid?
The canonical SMILES for (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid?
The InChIKey is OTBHVUMGIGNBIY-FZQKJBIYSA-N. The full InChI is InChI=1S/C77H150O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-52-53-54-56-58-60-62-64-66-68-70-72-74-76(78)75(77(79)80)73-71-69-67-65-63-61-59-57-55-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,46-47,75-76,78H,3-30,33-45,48-74H2,1-2H3,(H,79,80)/b32-31-,47-46+.
What are the key properties of (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid?
(21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid has a molecular weight of 1124.04 g/mol, XLogP of 27.73, 72 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (21E,36Z)-2-docosyl-3-hydroxypentapentaconta-21,36-dienoic acid is sourced from PubChem (CID 5282276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).