henicosyl pentacosanoate

C46H92O2 — CID 170167377

IUPAChenicosyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3
InChIKeyWAEYRYVSSDARRH-UHFFFAOYSA-N
MW677.24 g/mol
LogP16.95
Rot. Bonds43

About henicosyl pentacosanoate

henicosyl pentacosanoate (PubChem CID 170167377) has the molecular formula C46H92O2 and a molecular weight of 677.24 g/mol. Its IUPAC name is henicosyl pentacosanoate.

Molecular Properties

Compound Namehenicosyl pentacosanoate
PubChem CID170167377
Molecular FormulaC46H92O2
Molecular Weight677.24 g/mol
Exact Mass676.71
IUPAC Namehenicosyl pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3
InChIKeyWAEYRYVSSDARRH-UHFFFAOYSA-N
XLogP16.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.24
LogP ≤ 516.95
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 henicosyl pentacosanoate?
The IUPAC name of henicosyl pentacosanoate (CID 170167377) is henicosyl pentacosanoate.
What is the SMILES notation for henicosyl pentacosanoate?
The canonical SMILES for henicosyl pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of henicosyl pentacosanoate?
The InChIKey is WAEYRYVSSDARRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46(47)48-45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h3-45H2,1-2H3.
What are the key properties of henicosyl pentacosanoate?
henicosyl pentacosanoate has a molecular weight of 677.24 g/mol, XLogP of 16.95, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosyl pentacosanoate is sourced from PubChem (CID 170167377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).