tert-butylperoxy formate

C5H10O4 — CID 22271779

IUPACtert-butylperoxy formate
SMILESCC(C)(C)OOOC=O
InChIInChI=1S/C5H10O4/c1-5(2,3)8-9-7-4-6/h4H,1-3H3
InChIKeyICXUOPZYCXUUGS-UHFFFAOYSA-N
MW134.13 g/mol
LogP0.82
Rot. Bonds3

About tert-butylperoxy formate

tert-butylperoxy formate (PubChem CID 22271779) has the molecular formula C5H10O4 and a molecular weight of 134.13 g/mol. Its IUPAC name is tert-butylperoxy formate.

Molecular Properties

Compound Nametert-butylperoxy formate
PubChem CID22271779
Molecular FormulaC5H10O4
Molecular Weight134.13 g/mol
Exact Mass134.06
IUPAC Nametert-butylperoxy formate
SMILESCC(C)(C)OOOC=O
InChIInChI=1S/C5H10O4/c1-5(2,3)8-9-7-4-6/h4H,1-3H3
InChIKeyICXUOPZYCXUUGS-UHFFFAOYSA-N
XLogP0.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.13
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 tert-butylperoxy formate?
The IUPAC name of tert-butylperoxy formate (CID 22271779) is tert-butylperoxy formate.
What is the SMILES notation for tert-butylperoxy formate?
The canonical SMILES for tert-butylperoxy formate is CC(C)(C)OOOC=O.
What is the InChIKey of tert-butylperoxy formate?
The InChIKey is ICXUOPZYCXUUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4/c1-5(2,3)8-9-7-4-6/h4H,1-3H3.
What are the key properties of tert-butylperoxy formate?
tert-butylperoxy formate has a molecular weight of 134.13 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylperoxy formate is sourced from PubChem (CID 22271779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).