11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane

C48H98O2 — CID 155668142

IUPAC11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane
SMILESCCCCCCCCCCC(CCC)(CCCCCCCCCC)OOC(CCC)(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C48H98O2/c1-7-13-17-21-25-29-33-37-43-47(41-11-5,44-38-34-30-26-22-18-14-8-2)49-50-48(42-12-6,45-39-35-31-27-23-19-15-9-3)46-40-36-32-28-24-20-16-10-4/h7-46H2,1-6H3
InChIKeyJPZMHZYRAQJVGP-UHFFFAOYSA-N
MW707.31 g/mol
LogP18.14
Rot. Bonds43

About 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane

11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane (PubChem CID 155668142) has the molecular formula C48H98O2 and a molecular weight of 707.31 g/mol. Its IUPAC name is 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane.

Molecular Properties

Compound Name11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane
PubChem CID155668142
Molecular FormulaC48H98O2
Molecular Weight707.31 g/mol
Exact Mass706.76
IUPAC Name11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane
SMILESCCCCCCCCCCC(CCC)(CCCCCCCCCC)OOC(CCC)(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C48H98O2/c1-7-13-17-21-25-29-33-37-43-47(41-11-5,44-38-34-30-26-22-18-14-8-2)49-50-48(42-12-6,45-39-35-31-27-23-19-15-9-3)46-40-36-32-28-24-20-16-10-4/h7-46H2,1-6H3
InChIKeyJPZMHZYRAQJVGP-UHFFFAOYSA-N
XLogP18.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.31
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

4-hydroperoxyperoxy-4-propylpentadecane
CID 140640166
10-methoxy-10-propylicosane
CID 158279749
10-methoxy-10-propyltricosane
CID 159618690
4-propoxyperoxy-4-propylundecane
CID 90111680
4-propoxyperoxy-4-propylhexadecane
CID 90111121
11-methoxy-11-nonyltetracosane
CID 159441841
14-tridecyloctacosan-14-yloxysilane
CID 173060340
17-hexadecyltetratriacontan-17-yloxysilane
CID 173060502
5-butyl-5-hydroperoxyperoxyhexadecane
CID 140639997
5-butoxyperoxy-5-butylheptadecane
CID 90109900
3-ethyl-3-methoxydecane
CID 89190150
10-decoxy-10-nonylnonadecane
CID 150430521

Frequently Asked Questions

What is the IUPAC name of 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane?
The IUPAC name of 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane (CID 155668142) is 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane.
What is the SMILES notation for 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane?
The canonical SMILES for 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane is CCCCCCCCCCC(CCC)(CCCCCCCCCC)OOC(CCC)(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane?
The InChIKey is JPZMHZYRAQJVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98O2/c1-7-13-17-21-25-29-33-37-43-47(41-11-5,44-38-34-30-26-22-18-14-8-2)49-50-48(42-12-6,45-39-35-31-27-23-19-15-9-3)46-40-36-32-28-24-20-16-10-4/h7-46H2,1-6H3.
What are the key properties of 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane?
11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane has a molecular weight of 707.31 g/mol, XLogP of 18.14, 43 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane is sourced from PubChem (CID 155668142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).