icosyl tricosanoate

C43H86O2 — CID 168953067

IUPACicosyl tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43(44)45-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyVPWDTLPMMRKGJN-UHFFFAOYSA-N
MW635.16 g/mol
LogP15.78
Rot. Bonds40

About icosyl tricosanoate

icosyl tricosanoate (PubChem CID 168953067) has the molecular formula C43H86O2 and a molecular weight of 635.16 g/mol. Its IUPAC name is icosyl tricosanoate.

Molecular Properties

Compound Nameicosyl tricosanoate
PubChem CID168953067
Molecular FormulaC43H86O2
Molecular Weight635.16 g/mol
Exact Mass634.66
IUPAC Nameicosyl tricosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43(44)45-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3
InChIKeyVPWDTLPMMRKGJN-UHFFFAOYSA-N
XLogP15.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.16
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze icosyl tricosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of icosyl tricosanoate?
The IUPAC name of icosyl tricosanoate (CID 168953067) is icosyl tricosanoate.
What is the SMILES notation for icosyl tricosanoate?
The canonical SMILES for icosyl tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icosyl tricosanoate?
The InChIKey is VPWDTLPMMRKGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86O2/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43(44)45-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h3-42H2,1-2H3.
What are the key properties of icosyl tricosanoate?
icosyl tricosanoate has a molecular weight of 635.16 g/mol, XLogP of 15.78, 40 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosyl tricosanoate is sourced from PubChem (CID 168953067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).