docosanoyl docosanoate;tricosyl icosanoate

C87H172O5 — CID 175591446

IUPACdocosanoyl docosanoate;tricosyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O3.C43H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)47-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3;3-42H2,1-2H3
InChIKeyIJLZMMSIQLIDOV-UHFFFAOYSA-N
MW1298.33 g/mol
LogP31.48
Rot. Bonds80

About docosanoyl docosanoate;tricosyl icosanoate

docosanoyl docosanoate;tricosyl icosanoate (PubChem CID 175591446) has the molecular formula C87H172O5 and a molecular weight of 1298.33 g/mol. Its IUPAC name is docosanoyl docosanoate;tricosyl icosanoate.

Molecular Properties

Compound Namedocosanoyl docosanoate;tricosyl icosanoate
PubChem CID175591446
Molecular FormulaC87H172O5
Molecular Weight1298.33 g/mol
Exact Mass1297.32
IUPAC Namedocosanoyl docosanoate;tricosyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H86O3.C43H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)47-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3;3-42H2,1-2H3
InChIKeyIJLZMMSIQLIDOV-UHFFFAOYSA-N
XLogP31.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds80
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001298.33
LogP ≤ 531.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 docosanoyl docosanoate;tricosyl icosanoate?
The IUPAC name of docosanoyl docosanoate;tricosyl icosanoate (CID 175591446) is docosanoyl docosanoate;tricosyl icosanoate.
What is the SMILES notation for docosanoyl docosanoate;tricosyl icosanoate?
The canonical SMILES for docosanoyl docosanoate;tricosyl icosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of docosanoyl docosanoate;tricosyl icosanoate?
The InChIKey is IJLZMMSIQLIDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H86O3.C43H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43(45)47-44(46)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-45-43(44)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3;3-42H2,1-2H3.
What are the key properties of docosanoyl docosanoate;tricosyl icosanoate?
docosanoyl docosanoate;tricosyl icosanoate has a molecular weight of 1298.33 g/mol, XLogP of 31.48, 80 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for docosanoyl docosanoate;tricosyl icosanoate is sourced from PubChem (CID 175591446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).