octacosyl octacosanoate

C56H112O2 — CID 71369196

IUPACoctacosyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-56(57)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3
InChIKeyHJVFAGBLJBBLJY-UHFFFAOYSA-N
MW817.51 g/mol
LogP20.85
Rot. Bonds53

About octacosyl octacosanoate

octacosyl octacosanoate (PubChem CID 71369196) has the molecular formula C56H112O2 and a molecular weight of 817.51 g/mol. Its IUPAC name is octacosyl octacosanoate.

Molecular Properties

Compound Nameoctacosyl octacosanoate
PubChem CID71369196
Molecular FormulaC56H112O2
Molecular Weight817.51 g/mol
Exact Mass816.87
IUPAC Nameoctacosyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H112O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-56(57)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3
InChIKeyHJVFAGBLJBBLJY-UHFFFAOYSA-N
XLogP20.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds53
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.51
LogP ≤ 520.85
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

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
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of octacosyl octacosanoate?
The IUPAC name of octacosyl octacosanoate (CID 71369196) is octacosyl octacosanoate.
What is the SMILES notation for octacosyl octacosanoate?
The canonical SMILES for octacosyl octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octacosyl octacosanoate?
The InChIKey is HJVFAGBLJBBLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H112O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-56(57)54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-55H2,1-2H3.
What are the key properties of octacosyl octacosanoate?
octacosyl octacosanoate has a molecular weight of 817.51 g/mol, XLogP of 20.85, 53 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octacosyl octacosanoate is sourced from PubChem (CID 71369196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).