5-butyl-5-hydroperoxyperoxyhexadecane

C20H42O4 — CID 140639997

IUPAC5-butyl-5-hydroperoxyperoxyhexadecane
SMILESCCCCCCCCCCCC(CCCC)(CCCC)OOOO
InChIInChI=1S/C20H42O4/c1-4-7-10-11-12-13-14-15-16-19-20(17-8-5-2,18-9-6-3)22-24-23-21/h21H,4-19H2,1-3H3
InChIKeyXGJAEIFWXFSPFB-UHFFFAOYSA-N
MW346.55 g/mol
LogP7.38
Rot. Bonds19

About 5-butyl-5-hydroperoxyperoxyhexadecane

5-butyl-5-hydroperoxyperoxyhexadecane (PubChem CID 140639997) has the molecular formula C20H42O4 and a molecular weight of 346.55 g/mol. Its IUPAC name is 5-butyl-5-hydroperoxyperoxyhexadecane.

Molecular Properties

Compound Name5-butyl-5-hydroperoxyperoxyhexadecane
PubChem CID140639997
Molecular FormulaC20H42O4
Molecular Weight346.55 g/mol
Exact Mass346.31
IUPAC Name5-butyl-5-hydroperoxyperoxyhexadecane
SMILESCCCCCCCCCCCC(CCCC)(CCCC)OOOO
InChIInChI=1S/C20H42O4/c1-4-7-10-11-12-13-14-15-16-19-20(17-8-5-2,18-9-6-3)22-24-23-21/h21H,4-19H2,1-3H3
InChIKeyXGJAEIFWXFSPFB-UHFFFAOYSA-N
XLogP7.38
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.55
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-butyl-5-hydroperoxyperoxyhexadecane 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

4-hydroperoxyperoxy-4-propylpentadecane
CID 140640166
3-ethyl-3-hydroperoxyperoxyundecane
CID 140733468
5-butoxyperoxy-5-butylheptadecane
CID 90109900
11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane
CID 155668142
4-propoxyperoxy-4-propylundecane
CID 90111680
4-propoxyperoxy-4-propylhexadecane
CID 90111121
3-ethyl-3-hydroperoxytridecane
CID 140733477
14-tridecyloctacosan-14-yloxysilane
CID 173060340
11-methoxy-11-nonyltetracosane
CID 159441841
17-hexadecyltetratriacontan-17-yloxysilane
CID 173060502
1-(13-decylhexacosan-13-yloxy)propan-2-ol
CID 118040395
19-(35-hydroxy-17-pentadecylpentatriacontan-17-yl)oxy-19-pentadecylpentatriacontan-1-ol
CID 139975376

Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-hydroperoxyperoxyhexadecane?
The IUPAC name of 5-butyl-5-hydroperoxyperoxyhexadecane (CID 140639997) is 5-butyl-5-hydroperoxyperoxyhexadecane.
What is the SMILES notation for 5-butyl-5-hydroperoxyperoxyhexadecane?
The canonical SMILES for 5-butyl-5-hydroperoxyperoxyhexadecane is CCCCCCCCCCCC(CCCC)(CCCC)OOOO.
What is the InChIKey of 5-butyl-5-hydroperoxyperoxyhexadecane?
The InChIKey is XGJAEIFWXFSPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4/c1-4-7-10-11-12-13-14-15-16-19-20(17-8-5-2,18-9-6-3)22-24-23-21/h21H,4-19H2,1-3H3.
What are the key properties of 5-butyl-5-hydroperoxyperoxyhexadecane?
5-butyl-5-hydroperoxyperoxyhexadecane has a molecular weight of 346.55 g/mol, XLogP of 7.38, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-hydroperoxyperoxyhexadecane is sourced from PubChem (CID 140639997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).