dotriacontyl pentacosanoate

C57H114O2 — CID 168953252

IUPACdotriacontyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H114O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-59-57(58)55-53-51-49-47-45-43-41-39-37-35-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-56H2,1-2H3
InChIKeyVCYUDXXUYSKZAK-UHFFFAOYSA-N
MW831.54 g/mol
LogP21.24
Rot. Bonds54

About dotriacontyl pentacosanoate

dotriacontyl pentacosanoate (PubChem CID 168953252) has the molecular formula C57H114O2 and a molecular weight of 831.54 g/mol. Its IUPAC name is dotriacontyl pentacosanoate.

Molecular Properties

Compound Namedotriacontyl pentacosanoate
PubChem CID168953252
Molecular FormulaC57H114O2
Molecular Weight831.54 g/mol
Exact Mass830.88
IUPAC Namedotriacontyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H114O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-59-57(58)55-53-51-49-47-45-43-41-39-37-35-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-56H2,1-2H3
InChIKeyVCYUDXXUYSKZAK-UHFFFAOYSA-N
XLogP21.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds54
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.54
LogP ≤ 521.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

octacosyl octacosanoate
CID 71369196
14-O-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181695
dodecyl henicosanoate
CID 170848157
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426

Frequently Asked Questions

What is the IUPAC name of dotriacontyl pentacosanoate?
The IUPAC name of dotriacontyl pentacosanoate (CID 168953252) is dotriacontyl pentacosanoate.
What is the SMILES notation for dotriacontyl pentacosanoate?
The canonical SMILES for dotriacontyl pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dotriacontyl pentacosanoate?
The InChIKey is VCYUDXXUYSKZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-59-57(58)55-53-51-49-47-45-43-41-39-37-35-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-56H2,1-2H3.
What are the key properties of dotriacontyl pentacosanoate?
dotriacontyl pentacosanoate has a molecular weight of 831.54 g/mol, XLogP of 21.24, 54 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dotriacontyl pentacosanoate is sourced from PubChem (CID 168953252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).