tricosyl hexanoate

C29H58O2 — CID 91750368

IUPACtricosyl hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC
InChIInChI=1S/C29H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-29(30)27-25-6-4-2/h3-28H2,1-2H3
InChIKeyOROFNARAANBPTR-UHFFFAOYSA-N
MW438.78 g/mol
LogP10.32
Rot. Bonds26

About tricosyl hexanoate

tricosyl hexanoate (PubChem CID 91750368) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is tricosyl hexanoate.

Molecular Properties

Compound Nametricosyl hexanoate
PubChem CID91750368
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Nametricosyl hexanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC
InChIInChI=1S/C29H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-29(30)27-25-6-4-2/h3-28H2,1-2H3
InChIKeyOROFNARAANBPTR-UHFFFAOYSA-N
XLogP10.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 510.32
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 tricosyl hexanoate?
The IUPAC name of tricosyl hexanoate (CID 91750368) is tricosyl hexanoate.
What is the SMILES notation for tricosyl hexanoate?
The canonical SMILES for tricosyl hexanoate is CCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCC.
What is the InChIKey of tricosyl hexanoate?
The InChIKey is OROFNARAANBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-28-31-29(30)27-25-6-4-2/h3-28H2,1-2H3.
What are the key properties of tricosyl hexanoate?
tricosyl hexanoate has a molecular weight of 438.78 g/mol, XLogP of 10.32, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricosyl hexanoate is sourced from PubChem (CID 91750368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).