butyl ethaneperoxoate

C6H12O3 — CID 20508834

IUPACbutyl ethaneperoxoate
SMILESCCCCOOC(C)=O
InChIInChI=1S/C6H12O3/c1-3-4-5-8-9-6(2)7/h3-5H2,1-2H3
InChIKeyZKERZZMUXBDEOG-UHFFFAOYSA-N
MW132.16 g/mol
LogP1.28
Rot. Bonds4

About butyl ethaneperoxoate

butyl ethaneperoxoate (PubChem CID 20508834) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is butyl ethaneperoxoate.

Molecular Properties

Compound Namebutyl ethaneperoxoate
PubChem CID20508834
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Namebutyl ethaneperoxoate
SMILESCCCCOOC(C)=O
InChIInChI=1S/C6H12O3/c1-3-4-5-8-9-6(2)7/h3-5H2,1-2H3
InChIKeyZKERZZMUXBDEOG-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of butyl ethaneperoxoate?
The IUPAC name of butyl ethaneperoxoate (CID 20508834) is butyl ethaneperoxoate.
What is the SMILES notation for butyl ethaneperoxoate?
The canonical SMILES for butyl ethaneperoxoate is CCCCOOC(C)=O.
What is the InChIKey of butyl ethaneperoxoate?
The InChIKey is ZKERZZMUXBDEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-3-4-5-8-9-6(2)7/h3-5H2,1-2H3.
What are the key properties of butyl ethaneperoxoate?
butyl ethaneperoxoate has a molecular weight of 132.16 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl ethaneperoxoate is sourced from PubChem (CID 20508834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).