3-tert-butylperoxy-2-oxopropanoate

C7H11O5- — CID 19431105

IUPAC3-tert-butylperoxy-2-oxopropanoate
SMILESCC(C)(C)OOCC(=O)C(=O)[O-]
InChIInChI=1S/C7H12O5/c1-7(2,3)12-11-4-5(8)6(9)10/h4H2,1-3H3,(H,9,10)/p-1
InChIKeyRAHRCONBDIYTJQ-UHFFFAOYSA-M
MW175.16 g/mol
LogP-0.95
Rot. Bonds4

About 3-tert-butylperoxy-2-oxopropanoate

3-tert-butylperoxy-2-oxopropanoate (PubChem CID 19431105) has the molecular formula C7H11O5- and a molecular weight of 175.16 g/mol. Its IUPAC name is 3-tert-butylperoxy-2-oxopropanoate.

Molecular Properties

Compound Name3-tert-butylperoxy-2-oxopropanoate
PubChem CID19431105
Molecular FormulaC7H11O5-
Molecular Weight175.16 g/mol
Exact Mass175.06
IUPAC Name3-tert-butylperoxy-2-oxopropanoate
SMILESCC(C)(C)OOCC(=O)C(=O)[O-]
InChIInChI=1S/C7H12O5/c1-7(2,3)12-11-4-5(8)6(9)10/h4H2,1-3H3,(H,9,10)/p-1
InChIKeyRAHRCONBDIYTJQ-UHFFFAOYSA-M
XLogP-0.95
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

acetic acid;ethyl 2-tert-butylperoxyacetate
CID 175062374
ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
CID 10013558
butyl 2-(2-tert-butylperoxyacetyl)oxyacetate
CID 139914905
tert-butyl 2-[2-[2-[2-(2-tert-butylperoxy-2-oxoethoxy)ethoxy]ethoxy]ethoxy]ethaneperoxoate
CID 139692789
2-(tert-butylperoxymethylperoxymethylperoxy)-2-methylpropane
CID 175369283
2-methyl-2-prop-2-enylperoxypropane
CID 13462609
potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
(E)-2-tert-butylperoxybut-2-enedioate
CID 22494407
(E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid
CID 87719419
tert-butyl 2-methoxyethaneperoxoate
CID 22323612
potassium 2,2-dimethylpropanoate
CID 23662159
tert-butylperoxymethanamine
CID 141267912

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylperoxy-2-oxopropanoate?
The IUPAC name of 3-tert-butylperoxy-2-oxopropanoate (CID 19431105) is 3-tert-butylperoxy-2-oxopropanoate.
What is the SMILES notation for 3-tert-butylperoxy-2-oxopropanoate?
The canonical SMILES for 3-tert-butylperoxy-2-oxopropanoate is CC(C)(C)OOCC(=O)C(=O)[O-].
What is the InChIKey of 3-tert-butylperoxy-2-oxopropanoate?
The InChIKey is RAHRCONBDIYTJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12O5/c1-7(2,3)12-11-4-5(8)6(9)10/h4H2,1-3H3,(H,9,10)/p-1.
What are the key properties of 3-tert-butylperoxy-2-oxopropanoate?
3-tert-butylperoxy-2-oxopropanoate has a molecular weight of 175.16 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-2-oxopropanoate is sourced from PubChem (CID 19431105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).