undecyl tetracosanoate

C35H70O2 — CID 170848168

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

About undecyl tetracosanoate

undecyl tetracosanoate (PubChem CID 170848168) has the molecular formula C35H70O2 and a molecular weight of 522.94 g/mol. Its IUPAC name is undecyl tetracosanoate.

Molecular Properties

Compound Nameundecyl tetracosanoate
PubChem CID170848168
Molecular FormulaC35H70O2
Molecular Weight522.94 g/mol
Exact Mass522.54
IUPAC Nameundecyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCC
InChIInChI=1S/C35H70O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35(36)37-34-32-30-28-26-12-10-8-6-4-2/h3-34H2,1-2H3
InChIKeyICFFMUDFBQFOSJ-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 undecyl tetracosanoate?
The IUPAC name of undecyl tetracosanoate (CID 170848168) is undecyl tetracosanoate.
What is the SMILES notation for undecyl tetracosanoate?
The canonical SMILES for undecyl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCC.
What is the InChIKey of undecyl tetracosanoate?
The InChIKey is ICFFMUDFBQFOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35(36)37-34-32-30-28-26-12-10-8-6-4-2/h3-34H2,1-2H3.
What are the key properties of undecyl tetracosanoate?
undecyl tetracosanoate 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 undecyl tetracosanoate is sourced from PubChem (CID 170848168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).