docosyl docosanoate;docosyl octadecanoate

C84H168O4 — CID 175861310

IUPACdocosyl docosanoate;docosyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88O2.C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3;3-39H2,1-2H3
InChIKeyGJMCYXRQEZPUQS-UHFFFAOYSA-N
MW1242.26 g/mol
LogP30.79
Rot. Bonds78

About docosyl docosanoate;docosyl octadecanoate

docosyl docosanoate;docosyl octadecanoate (PubChem CID 175861310) has the molecular formula C84H168O4 and a molecular weight of 1242.26 g/mol. Its IUPAC name is docosyl docosanoate;docosyl octadecanoate.

Molecular Properties

Compound Namedocosyl docosanoate;docosyl octadecanoate
PubChem CID175861310
Molecular FormulaC84H168O4
Molecular Weight1242.26 g/mol
Exact Mass1241.29
IUPAC Namedocosyl docosanoate;docosyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88O2.C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3;3-39H2,1-2H3
InChIKeyGJMCYXRQEZPUQS-UHFFFAOYSA-N
XLogP30.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds78
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.26
LogP ≤ 530.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 docosyl docosanoate;docosyl octadecanoate?
The IUPAC name of docosyl docosanoate;docosyl octadecanoate (CID 175861310) is docosyl docosanoate;docosyl octadecanoate.
What is the SMILES notation for docosyl docosanoate;docosyl octadecanoate?
The canonical SMILES for docosyl docosanoate;docosyl octadecanoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of docosyl docosanoate;docosyl octadecanoate?
The InChIKey is GJMCYXRQEZPUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88O2.C40H80O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h3-43H2,1-2H3;3-39H2,1-2H3.
What are the key properties of docosyl docosanoate;docosyl octadecanoate?
docosyl docosanoate;docosyl octadecanoate has a molecular weight of 1242.26 g/mol, XLogP of 30.79, 78 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl docosanoate;docosyl octadecanoate is sourced from PubChem (CID 175861310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).