octadecanoyl octadecaneperoxoate;1-octoxydodecane

C56H112O5 — CID 175159083

IUPACoctadecanoyl octadecaneperoxoate;1-octoxydodecane
SMILESCCCCCCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCOCCCCCCCC
InChIInChI=1S/C36H70O4.C20H42O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-40-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-13-14-16-18-20-21-19-17-15-10-8-6-4-2/h3-34H2,1-2H3;3-20H2,1-2H3
InChIKeyVBNDDXLYGAOPGX-UHFFFAOYSA-N
MW865.51 g/mol
LogP19.80
Rot. Bonds50

About octadecanoyl octadecaneperoxoate;1-octoxydodecane

octadecanoyl octadecaneperoxoate;1-octoxydodecane (PubChem CID 175159083) has the molecular formula C56H112O5 and a molecular weight of 865.51 g/mol. Its IUPAC name is octadecanoyl octadecaneperoxoate;1-octoxydodecane.

Molecular Properties

Compound Nameoctadecanoyl octadecaneperoxoate;1-octoxydodecane
PubChem CID175159083
Molecular FormulaC56H112O5
Molecular Weight865.51 g/mol
Exact Mass864.85
IUPAC Nameoctadecanoyl octadecaneperoxoate;1-octoxydodecane
SMILESCCCCCCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCOCCCCCCCC
InChIInChI=1S/C36H70O4.C20H42O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-40-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-13-14-16-18-20-21-19-17-15-10-8-6-4-2/h3-34H2,1-2H3;3-20H2,1-2H3
InChIKeyVBNDDXLYGAOPGX-UHFFFAOYSA-N
XLogP19.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.51
LogP ≤ 519.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 octadecanoyl octadecaneperoxoate;1-octoxydodecane 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

heptadecanoyl heptadecaneperoxoate
CID 53438513
heptanoyl octaneperoxoate
CID 142686679
octanoyl tridecaneperoxoate
CID 141014591
butanoyl octaneperoxoate
CID 155389347
2-(2-hexoxyethoxy)ethyl decanoate
CID 139604752
2-(2-hexoxyethoxy)ethyl octadecanoate
CID 139604732
2-dodecoxyethyl octadecanoate
CID 23042460
2-pentoxyethyl hexadecanoate
CID 139604749
2-(2-pentoxyethoxy)ethyl tetradecanoate
CID 139604741
octadecyl octadecaneperoxoate
CID 139705570
propanoyl dodecaneperoxoate
CID 88596729
bis(hexoxymethyl) octanedioate
CID 174461943

Frequently Asked Questions

What is the IUPAC name of octadecanoyl octadecaneperoxoate;1-octoxydodecane?
The IUPAC name of octadecanoyl octadecaneperoxoate;1-octoxydodecane (CID 175159083) is octadecanoyl octadecaneperoxoate;1-octoxydodecane.
What is the SMILES notation for octadecanoyl octadecaneperoxoate;1-octoxydodecane?
The canonical SMILES for octadecanoyl octadecaneperoxoate;1-octoxydodecane is CCCCCCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCOCCCCCCCC.
What is the InChIKey of octadecanoyl octadecaneperoxoate;1-octoxydodecane?
The InChIKey is VBNDDXLYGAOPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O4.C20H42O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-40-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-12-13-14-16-18-20-21-19-17-15-10-8-6-4-2/h3-34H2,1-2H3;3-20H2,1-2H3.
What are the key properties of octadecanoyl octadecaneperoxoate;1-octoxydodecane?
octadecanoyl octadecaneperoxoate;1-octoxydodecane has a molecular weight of 865.51 g/mol, XLogP of 19.80, 50 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoyl octadecaneperoxoate;1-octoxydodecane is sourced from PubChem (CID 175159083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).