2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid

C80H156O3 — CID 45266794

IUPAC2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)
InChIKeyPBYNMDCXAUWQCG-UHFFFAOYSA-N
MW1166.12 g/mol
LogP28.28
Rot. Bonds73

About 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid

2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid (PubChem CID 45266794) has the molecular formula C80H156O3 and a molecular weight of 1166.12 g/mol. Its IUPAC name is 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid.

Molecular Properties

Compound Name2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid
PubChem CID45266794
Molecular FormulaC80H156O3
Molecular Weight1166.12 g/mol
Exact Mass1165.21
IUPAC Name2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83)
InChIKeyPBYNMDCXAUWQCG-UHFFFAOYSA-N
XLogP28.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds73
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001166.12
LogP ≤ 528.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic 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 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid?
The IUPAC name of 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid (CID 45266794) is 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid.
What is the SMILES notation for 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid?
The canonical SMILES for 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid?
The InChIKey is PBYNMDCXAUWQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H156O3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-32-40-46-52-58-64-70-78(80(82)83)79(81)71-65-59-53-47-41-33-29-31-37-43-49-55-61-67-75-73-77(75)69-63-57-51-45-39-35-34-38-44-50-56-62-68-76-72-74(76)66-60-54-48-42-36-30-27-20-18-16-14-12-10-8-6-4-2/h74-79,81H,3-73H2,1-2H3,(H,82,83).
What are the key properties of 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid?
2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid has a molecular weight of 1166.12 g/mol, XLogP of 28.28, 73 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-16-[2-[14-(2-octadecylcyclopropyl)tetradecyl]cyclopropyl]hexadecyl]hexacosanoic acid is sourced from PubChem (CID 45266794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).