[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate

C80H160O5 — CID 142637799

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C80H160O5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80(78(84)85-76-79(73-81,74-82)75-83,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h77,81-83H,5-76H2,1-4H3
InChIKeyZKQIHHOWHMXKNT-UHFFFAOYSA-N
MW1202.15 g/mol
LogP26.70
Rot. Bonds75

About [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate (PubChem CID 142637799) has the molecular formula C80H160O5 and a molecular weight of 1202.15 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate
PubChem CID142637799
Molecular FormulaC80H160O5
Molecular Weight1202.15 g/mol
Exact Mass1201.23
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC(CO)(CO)CO
InChIInChI=1S/C80H160O5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80(78(84)85-76-79(73-81,74-82)75-83,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h77,81-83H,5-76H2,1-4H3
InChIKeyZKQIHHOWHMXKNT-UHFFFAOYSA-N
XLogP26.70
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds75
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.15
LogP ≤ 526.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate 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-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid
CID 87318467
silyl 2,2-diheptyl-3-propyldecanoate
CID 123286365
2,2-didodecyl-3-nonylpentadecanamide
CID 175756263
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3,3-tetrakis(decan-2-yl)tetradecanoate
CID 141177253
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate (CID 142637799) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate?
The InChIKey is ZKQIHHOWHMXKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H160O5/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-77(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)80(78(84)85-76-79(73-81,74-82)75-83,71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h77,81-83H,5-76H2,1-4H3.
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate has a molecular weight of 1202.15 g/mol, XLogP of 26.70, 75 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,2,3-trioctadecylhenicosanoate is sourced from PubChem (CID 142637799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).