pentacosyl hexadecanoate

C41H82O2 — CID 71330492

IUPACpentacosyl hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H82O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKeyKKVMYOMOYHSZLH-UHFFFAOYSA-N
MW607.11 g/mol
LogP15.00
Rot. Bonds38

About pentacosyl hexadecanoate

pentacosyl hexadecanoate (PubChem CID 71330492) has the molecular formula C41H82O2 and a molecular weight of 607.11 g/mol. Its IUPAC name is pentacosyl hexadecanoate.

Molecular Properties

Compound Namepentacosyl hexadecanoate
PubChem CID71330492
Molecular FormulaC41H82O2
Molecular Weight607.11 g/mol
Exact Mass606.63
IUPAC Namepentacosyl hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H82O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChIKeyKKVMYOMOYHSZLH-UHFFFAOYSA-N
XLogP15.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.11
LogP ≤ 515.00
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 pentacosyl hexadecanoate?
The IUPAC name of pentacosyl hexadecanoate (CID 71330492) is pentacosyl hexadecanoate.
What is the SMILES notation for pentacosyl hexadecanoate?
The canonical SMILES for pentacosyl hexadecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of pentacosyl hexadecanoate?
The InChIKey is KKVMYOMOYHSZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-43-41(42)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h3-40H2,1-2H3.
What are the key properties of pentacosyl hexadecanoate?
pentacosyl hexadecanoate has a molecular weight of 607.11 g/mol, XLogP of 15.00, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosyl hexadecanoate is sourced from PubChem (CID 71330492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).