butyl 2-(2-tert-butylperoxyacetyl)oxyacetate

C12H22O6 — CID 139914905

IUPACbutyl 2-(2-tert-butylperoxyacetyl)oxyacetate
SMILESCCCCOC(=O)COC(=O)COOC(C)(C)C
InChIInChI=1S/C12H22O6/c1-5-6-7-15-10(13)8-16-11(14)9-17-18-12(2,3)4/h5-9H2,1-4H3
InChIKeyIJMYEXWDRAMYGR-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.62
Rot. Bonds8

About butyl 2-(2-tert-butylperoxyacetyl)oxyacetate

butyl 2-(2-tert-butylperoxyacetyl)oxyacetate (PubChem CID 139914905) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is butyl 2-(2-tert-butylperoxyacetyl)oxyacetate.

Molecular Properties

Compound Namebutyl 2-(2-tert-butylperoxyacetyl)oxyacetate
PubChem CID139914905
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namebutyl 2-(2-tert-butylperoxyacetyl)oxyacetate
SMILESCCCCOC(=O)COC(=O)COOC(C)(C)C
InChIInChI=1S/C12H22O6/c1-5-6-7-15-10(13)8-16-11(14)9-17-18-12(2,3)4/h5-9H2,1-4H3
InChIKeyIJMYEXWDRAMYGR-UHFFFAOYSA-N
XLogP1.62
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 butyl 2-(2-tert-butylperoxyacetyl)oxyacetate with MolForge

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

Launch Full Analysis

Related Compounds

butyl 2-[2-[2-(2-butoxy-2-oxoethoxy)ethoxy]ethoxy]acetate
CID 18318669
8-tert-butylperoxyoctyl octanoate
CID 151668949
butyl 2-(2-propoxyethoxy)acetate
CID 63684669
(2-hexadecoxy-2-oxoethyl) hexanoate
CID 146318627
butyl 2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91703098
butyl 2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 91703100
butyl 2-methanidyloxyacetate;rutherfordium
CID 155657474
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
butyl 2-hydroperoxy-2-methylpropanoate
CID 71381107
butyl 2-(2-amino-2-methylbutoxy)acetate
CID 106940097
butyl 3-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]propanoate
CID 166810956

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-tert-butylperoxyacetyl)oxyacetate?
The IUPAC name of butyl 2-(2-tert-butylperoxyacetyl)oxyacetate (CID 139914905) is butyl 2-(2-tert-butylperoxyacetyl)oxyacetate.
What is the SMILES notation for butyl 2-(2-tert-butylperoxyacetyl)oxyacetate?
The canonical SMILES for butyl 2-(2-tert-butylperoxyacetyl)oxyacetate is CCCCOC(=O)COC(=O)COOC(C)(C)C.
What is the InChIKey of butyl 2-(2-tert-butylperoxyacetyl)oxyacetate?
The InChIKey is IJMYEXWDRAMYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-6-7-15-10(13)8-16-11(14)9-17-18-12(2,3)4/h5-9H2,1-4H3.
What are the key properties of butyl 2-(2-tert-butylperoxyacetyl)oxyacetate?
butyl 2-(2-tert-butylperoxyacetyl)oxyacetate has a molecular weight of 262.30 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-tert-butylperoxyacetyl)oxyacetate is sourced from PubChem (CID 139914905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).