5-butoxyperoxy-5-butylheptadecane

C25H52O3 — CID 90109900

IUPAC5-butoxyperoxy-5-butylheptadecane
SMILESCCCCCCCCCCCCC(CCCC)(CCCC)OOOCCCC
InChIInChI=1S/C25H52O3/c1-5-9-13-14-15-16-17-18-19-20-23-25(21-10-6-2,22-11-7-3)27-28-26-24-12-8-4/h5-24H2,1-4H3
InChIKeyPGPSAXRGWFQKNQ-UHFFFAOYSA-N
MW400.69 g/mol
LogP9.10
Rot. Bonds23

About 5-butoxyperoxy-5-butylheptadecane

5-butoxyperoxy-5-butylheptadecane (PubChem CID 90109900) has the molecular formula C25H52O3 and a molecular weight of 400.69 g/mol. Its IUPAC name is 5-butoxyperoxy-5-butylheptadecane.

Molecular Properties

Compound Name5-butoxyperoxy-5-butylheptadecane
PubChem CID90109900
Molecular FormulaC25H52O3
Molecular Weight400.69 g/mol
Exact Mass400.39
IUPAC Name5-butoxyperoxy-5-butylheptadecane
SMILESCCCCCCCCCCCCC(CCCC)(CCCC)OOOCCCC
InChIInChI=1S/C25H52O3/c1-5-9-13-14-15-16-17-18-19-20-23-25(21-10-6-2,22-11-7-3)27-28-26-24-12-8-4/h5-24H2,1-4H3
InChIKeyPGPSAXRGWFQKNQ-UHFFFAOYSA-N
XLogP9.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 59.10
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 5-butoxyperoxy-5-butylheptadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butoxyperoxy-5-butylheptadecane?
The IUPAC name of 5-butoxyperoxy-5-butylheptadecane (CID 90109900) is 5-butoxyperoxy-5-butylheptadecane.
What is the SMILES notation for 5-butoxyperoxy-5-butylheptadecane?
The canonical SMILES for 5-butoxyperoxy-5-butylheptadecane is CCCCCCCCCCCCC(CCCC)(CCCC)OOOCCCC.
What is the InChIKey of 5-butoxyperoxy-5-butylheptadecane?
The InChIKey is PGPSAXRGWFQKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O3/c1-5-9-13-14-15-16-17-18-19-20-23-25(21-10-6-2,22-11-7-3)27-28-26-24-12-8-4/h5-24H2,1-4H3.
What are the key properties of 5-butoxyperoxy-5-butylheptadecane?
5-butoxyperoxy-5-butylheptadecane has a molecular weight of 400.69 g/mol, XLogP of 9.10, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxyperoxy-5-butylheptadecane is sourced from PubChem (CID 90109900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).