hexane;icosyl octadecanoate

C44H90O2 — CID 87774688

IUPAChexane;icosyl octadecanoate
SMILESCCCCCC.CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2.C6H14/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;1-3-5-6-4-2/h3-37H2,1-2H3;3-6H2,1-2H3
InChIKeyKERZTKQQIUWPNB-UHFFFAOYSA-N
MW651.20 g/mol
LogP16.42
Rot. Bonds38

About hexane;icosyl octadecanoate

hexane;icosyl octadecanoate (PubChem CID 87774688) has the molecular formula C44H90O2 and a molecular weight of 651.20 g/mol. Its IUPAC name is hexane;icosyl octadecanoate.

Molecular Properties

Compound Namehexane;icosyl octadecanoate
PubChem CID87774688
Molecular FormulaC44H90O2
Molecular Weight651.20 g/mol
Exact Mass650.69
IUPAC Namehexane;icosyl octadecanoate
SMILESCCCCCC.CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C38H76O2.C6H14/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;1-3-5-6-4-2/h3-37H2,1-2H3;3-6H2,1-2H3
InChIKeyKERZTKQQIUWPNB-UHFFFAOYSA-N
XLogP16.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.20
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze hexane;icosyl octadecanoate 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
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 hexane;icosyl octadecanoate?
The IUPAC name of hexane;icosyl octadecanoate (CID 87774688) is hexane;icosyl octadecanoate.
What is the SMILES notation for hexane;icosyl octadecanoate?
The canonical SMILES for hexane;icosyl octadecanoate is CCCCCC.CCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of hexane;icosyl octadecanoate?
The InChIKey is KERZTKQQIUWPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2.C6H14/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-40-38(39)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2;1-3-5-6-4-2/h3-37H2,1-2H3;3-6H2,1-2H3.
What are the key properties of hexane;icosyl octadecanoate?
hexane;icosyl octadecanoate has a molecular weight of 651.20 g/mol, XLogP of 16.42, 38 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;icosyl octadecanoate is sourced from PubChem (CID 87774688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).