octacosyl tetracosanoate

C52H104O2 — CID 5320253

IUPACoctacosyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3
InChIKeyWPLMXUJKYRLYBB-UHFFFAOYSA-N
MW761.40 g/mol
LogP19.29
Rot. Bonds49

About octacosyl tetracosanoate

octacosyl tetracosanoate (PubChem CID 5320253) has the molecular formula C52H104O2 and a molecular weight of 761.40 g/mol. Its IUPAC name is octacosyl tetracosanoate.

Molecular Properties

Compound Nameoctacosyl tetracosanoate
PubChem CID5320253
Molecular FormulaC52H104O2
Molecular Weight761.40 g/mol
Exact Mass760.80
IUPAC Nameoctacosyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3
InChIKeyWPLMXUJKYRLYBB-UHFFFAOYSA-N
XLogP19.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds49
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.40
LogP ≤ 519.29
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 octacosyl tetracosanoate?
The IUPAC name of octacosyl tetracosanoate (CID 5320253) is octacosyl tetracosanoate.
What is the SMILES notation for octacosyl tetracosanoate?
The canonical SMILES for octacosyl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octacosyl tetracosanoate?
The InChIKey is WPLMXUJKYRLYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-54-52(53)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h3-51H2,1-2H3.
What are the key properties of octacosyl tetracosanoate?
octacosyl tetracosanoate has a molecular weight of 761.40 g/mol, XLogP of 19.29, 49 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octacosyl tetracosanoate is sourced from PubChem (CID 5320253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).