tert-butyl 2,2-bis(methylperoxy)butanoate

C10H20O6 — CID 21117928

IUPACtert-butyl 2,2-bis(methylperoxy)butanoate
SMILESCCC(OOC)(OOC)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20O6/c1-7-10(15-12-5,16-13-6)8(11)14-9(2,3)4/h7H2,1-6H3
InChIKeyQSPJEYFYZUBBKM-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.59
Rot. Bonds6

About tert-butyl 2,2-bis(methylperoxy)butanoate

tert-butyl 2,2-bis(methylperoxy)butanoate (PubChem CID 21117928) has the molecular formula C10H20O6 and a molecular weight of 236.26 g/mol. Its IUPAC name is tert-butyl 2,2-bis(methylperoxy)butanoate.

Molecular Properties

Compound Nametert-butyl 2,2-bis(methylperoxy)butanoate
PubChem CID21117928
Molecular FormulaC10H20O6
Molecular Weight236.26 g/mol
Exact Mass236.13
IUPAC Nametert-butyl 2,2-bis(methylperoxy)butanoate
SMILESCCC(OOC)(OOC)C(=O)OC(C)(C)C
InChIInChI=1S/C10H20O6/c1-7-10(15-12-5,16-13-6)8(11)14-9(2,3)4/h7H2,1-6H3
InChIKeyQSPJEYFYZUBBKM-UHFFFAOYSA-N
XLogP1.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-2-methylbutanoate
CID 57065148
3-O-tert-butyl 1-O-methyl (2R)-2-ethyl-2-fluoropropanedioate
CID 25265204
3-O-tert-butyl 1-O-methyl 2-hydroxy-2-propylpropanedioate
CID 154080063
tert-butyl (2R)-2-(aminomethyl)-2-methylbutanoate
CID 124571858
tert-butyl 2-(chloromethyl)-2-methylbutanoate
CID 158378960
tert-butyl 2-ethyl-2-(methoxymethyl)-3-methylbutanoate
CID 23297145
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
CID 59440671
tert-butyl 2,2-dihydroperoxyoctanoate
CID 175456717
tert-butyl 2-acetyloxy-2-ethyl-3-oxobutanoate
CID 22559387
tert-butyl N-[2-(3-ethylpentan-3-ylamino)ethyl]carbamate
CID 115654968
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-bis(methylperoxy)butanoate?
The IUPAC name of tert-butyl 2,2-bis(methylperoxy)butanoate (CID 21117928) is tert-butyl 2,2-bis(methylperoxy)butanoate.
What is the SMILES notation for tert-butyl 2,2-bis(methylperoxy)butanoate?
The canonical SMILES for tert-butyl 2,2-bis(methylperoxy)butanoate is CCC(OOC)(OOC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-bis(methylperoxy)butanoate?
The InChIKey is QSPJEYFYZUBBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6/c1-7-10(15-12-5,16-13-6)8(11)14-9(2,3)4/h7H2,1-6H3.
What are the key properties of tert-butyl 2,2-bis(methylperoxy)butanoate?
tert-butyl 2,2-bis(methylperoxy)butanoate has a molecular weight of 236.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-bis(methylperoxy)butanoate is sourced from PubChem (CID 21117928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).