octadecyl octadecaneperoxoate

C36H72O3 — CID 139705570

IUPACoctadecyl octadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCCCOOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
InChIKeyLDIYUVUXIBRIDK-UHFFFAOYSA-N
MW552.97 g/mol
LogP12.98
Rot. Bonds34

About octadecyl octadecaneperoxoate

octadecyl octadecaneperoxoate (PubChem CID 139705570) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is octadecyl octadecaneperoxoate.

Molecular Properties

Compound Nameoctadecyl octadecaneperoxoate
PubChem CID139705570
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Nameoctadecyl octadecaneperoxoate
SMILESCCCCCCCCCCCCCCCCCCOOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
InChIKeyLDIYUVUXIBRIDK-UHFFFAOYSA-N
XLogP12.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze octadecyl octadecaneperoxoate 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

2-hydroxyethyl octadecaneperoxoate
CID 87676050
8-butylperoxy-8-oxooctanoic acid
CID 87528775
nonyl undec-8-eneperoxoate
CID 91244158
hexyl propaneperoxoate
CID 21270826
dibutyl butanediperoxoate
CID 154146674
heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
4-oxo-4-pentylperoxybutanoic acid
CID 91029083
2-icosanoylperoxyethyl(trimethyl)azanium
CID 56989378
2-(2-hydroxyethoxy)ethyl dodecaneperoxoate
CID 174716237
octadecanoyl octadecaneperoxoate;1-octoxydodecane
CID 175159083

Frequently Asked Questions

What is the IUPAC name of octadecyl octadecaneperoxoate?
The IUPAC name of octadecyl octadecaneperoxoate (CID 139705570) is octadecyl octadecaneperoxoate.
What is the SMILES notation for octadecyl octadecaneperoxoate?
The canonical SMILES for octadecyl octadecaneperoxoate is CCCCCCCCCCCCCCCCCCOOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl octadecaneperoxoate?
The InChIKey is LDIYUVUXIBRIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-39-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3.
What are the key properties of octadecyl octadecaneperoxoate?
octadecyl octadecaneperoxoate has a molecular weight of 552.97 g/mol, XLogP of 12.98, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl octadecaneperoxoate is sourced from PubChem (CID 139705570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).