4-propoxyperoxy-4-propylhexadecane

C22H46O3 — CID 90111121

IUPAC4-propoxyperoxy-4-propylhexadecane
SMILESCCCCCCCCCCCCC(CCC)(CCC)OOOCCC
InChIInChI=1S/C22H46O3/c1-5-9-10-11-12-13-14-15-16-17-20-22(18-6-2,19-7-3)24-25-23-21-8-4/h5-21H2,1-4H3
InChIKeyITWFGOSPOMYGCV-UHFFFAOYSA-N
MW358.61 g/mol
LogP7.93
Rot. Bonds20

About 4-propoxyperoxy-4-propylhexadecane

4-propoxyperoxy-4-propylhexadecane (PubChem CID 90111121) has the molecular formula C22H46O3 and a molecular weight of 358.61 g/mol. Its IUPAC name is 4-propoxyperoxy-4-propylhexadecane.

Molecular Properties

Compound Name4-propoxyperoxy-4-propylhexadecane
PubChem CID90111121
Molecular FormulaC22H46O3
Molecular Weight358.61 g/mol
Exact Mass358.34
IUPAC Name4-propoxyperoxy-4-propylhexadecane
SMILESCCCCCCCCCCCCC(CCC)(CCC)OOOCCC
InChIInChI=1S/C22H46O3/c1-5-9-10-11-12-13-14-15-16-17-20-22(18-6-2,19-7-3)24-25-23-21-8-4/h5-21H2,1-4H3
InChIKeyITWFGOSPOMYGCV-UHFFFAOYSA-N
XLogP7.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 57.93
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'}

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Related Compounds

4-propoxyperoxy-4-propylundecane
CID 90111680
5-butoxyperoxy-5-butylheptadecane
CID 90109900
11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane
CID 155668142
4-hydroperoxyperoxy-4-propylpentadecane
CID 140640166
5-butyl-5-hydroperoxyperoxyhexadecane
CID 140639997
10-methoxy-10-propylicosane
CID 158279749
10-methoxy-10-propyltricosane
CID 159618690
1-propoxyperoxyundecane
CID 90109462
1-propylperoxyperoxydodecane
CID 90108856
3-ethyl-3-hydroperoxyperoxyundecane
CID 140733468
10-decoxy-10-nonylnonadecane
CID 150430521
11-methoxy-11-nonyltetracosane
CID 159441841

Frequently Asked Questions

What is the IUPAC name of 4-propoxyperoxy-4-propylhexadecane?
The IUPAC name of 4-propoxyperoxy-4-propylhexadecane (CID 90111121) is 4-propoxyperoxy-4-propylhexadecane.
What is the SMILES notation for 4-propoxyperoxy-4-propylhexadecane?
The canonical SMILES for 4-propoxyperoxy-4-propylhexadecane is CCCCCCCCCCCCC(CCC)(CCC)OOOCCC.
What is the InChIKey of 4-propoxyperoxy-4-propylhexadecane?
The InChIKey is ITWFGOSPOMYGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46O3/c1-5-9-10-11-12-13-14-15-16-17-20-22(18-6-2,19-7-3)24-25-23-21-8-4/h5-21H2,1-4H3.
What are the key properties of 4-propoxyperoxy-4-propylhexadecane?
4-propoxyperoxy-4-propylhexadecane has a molecular weight of 358.61 g/mol, XLogP of 7.93, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxyperoxy-4-propylhexadecane is sourced from PubChem (CID 90111121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).