3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid

C82H164O2 — CID 87337627

IUPAC3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C82H164O2/c1-6-11-16-21-26-31-36-41-43-45-48-51-56-61-66-71-76-81(75-70-65-60-55-50-47-38-33-28-23-18-13-8-3,77-72-67-62-57-52-49-46-44-42-37-32-27-22-17-12-7-2)82(80(83)84,78-73-68-63-58-53-39-34-29-24-19-14-9-4)79-74-69-64-59-54-40-35-30-25-20-15-10-5/h6-79H2,1-5H3,(H,83,84)
InChIKeyIPEAKIUBMJNNTD-UHFFFAOYSA-N
MW1182.21 g/mol
LogP31.01
Rot. Bonds76

About 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid

3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid (PubChem CID 87337627) has the molecular formula C82H164O2 and a molecular weight of 1182.21 g/mol. Its IUPAC name is 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid.

Molecular Properties

Compound Name3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
PubChem CID87337627
Molecular FormulaC82H164O2
Molecular Weight1182.21 g/mol
Exact Mass1181.27
IUPAC Name3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C82H164O2/c1-6-11-16-21-26-31-36-41-43-45-48-51-56-61-66-71-76-81(75-70-65-60-55-50-47-38-33-28-23-18-13-8-3,77-72-67-62-57-52-49-46-44-42-37-32-27-22-17-12-7-2)82(80(83)84,78-73-68-63-58-53-39-34-29-24-19-14-9-4)79-74-69-64-59-54-40-35-30-25-20-15-10-5/h6-79H2,1-5H3,(H,83,84)
InChIKeyIPEAKIUBMJNNTD-UHFFFAOYSA-N
XLogP31.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds76
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.21
LogP ≤ 531.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic 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

2,2,3,3,4,4-hexadodecyloctadecanoic acid
CID 90043228
2,2,3-tributyl-3-methyloctanoic acid
CID 141094903
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid
CID 91270099
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid
CID 175458256
2-ethyl-2-(trimethoxymethyl)decanoic acid
CID 150650592
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2-hydroxy-2-pentylheptanoic acid
CID 18462857

Frequently Asked Questions

What is the IUPAC name of 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid?
The IUPAC name of 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid (CID 87337627) is 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid.
What is the SMILES notation for 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid?
The canonical SMILES for 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCC)(CCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid?
The InChIKey is IPEAKIUBMJNNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H164O2/c1-6-11-16-21-26-31-36-41-43-45-48-51-56-61-66-71-76-81(75-70-65-60-55-50-47-38-33-28-23-18-13-8-3,77-72-67-62-57-52-49-46-44-42-37-32-27-22-17-12-7-2)82(80(83)84,78-73-68-63-58-53-39-34-29-24-19-14-9-4)79-74-69-64-59-54-40-35-30-25-20-15-10-5/h6-79H2,1-5H3,(H,83,84).
What are the key properties of 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid?
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid has a molecular weight of 1182.21 g/mol, XLogP of 31.01, 76 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid is sourced from PubChem (CID 87337627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).