docosyl tridecanoate

C35H70O2 — CID 141251166

IUPACdocosyl tridecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC
InChIInChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-37-35(36)33-31-29-27-25-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyBTAQEPUNSDIPFG-UHFFFAOYSA-N
MW522.94 g/mol
LogP12.66
Rot. Bonds32

About docosyl tridecanoate

docosyl tridecanoate (PubChem CID 141251166) has the molecular formula C35H70O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is docosyl tridecanoate.

Molecular Properties

Compound Namedocosyl tridecanoate
PubChem CID141251166
Molecular FormulaC35H70O2
Molecular Weight522.94 g/mol
Exact Mass522.54
IUPAC Namedocosyl tridecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC
InChIInChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-37-35(36)33-31-29-27-25-14-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyBTAQEPUNSDIPFG-UHFFFAOYSA-N
XLogP12.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.94
LogP ≤ 512.66
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 docosyl tridecanoate?
The IUPAC name of docosyl tridecanoate (CID 141251166) is docosyl tridecanoate.
What is the SMILES notation for docosyl tridecanoate?
The canonical SMILES for docosyl tridecanoate is CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCC.
What is the InChIKey of docosyl tridecanoate?
The InChIKey is BTAQEPUNSDIPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-37-35(36)33-31-29-27-25-14-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of docosyl tridecanoate?
docosyl tridecanoate has a molecular weight of 522.94 g/mol, XLogP of 12.66, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl tridecanoate is sourced from PubChem (CID 141251166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).