acetyl 2,2-dimethylbutaneperoxoate

C8H14O4 — CID 134215753

IUPACacetyl 2,2-dimethylbutaneperoxoate
SMILESCCC(C)(C)C(=O)OOC(C)=O
InChIInChI=1S/C8H14O4/c1-5-8(3,4)7(10)12-11-6(2)9/h5H2,1-4H3
InChIKeyQNXTVVVLTPGJQY-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.44
Rot. Bonds2

About acetyl 2,2-dimethylbutaneperoxoate

acetyl 2,2-dimethylbutaneperoxoate (PubChem CID 134215753) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is acetyl 2,2-dimethylbutaneperoxoate.

Molecular Properties

Compound Nameacetyl 2,2-dimethylbutaneperoxoate
PubChem CID134215753
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameacetyl 2,2-dimethylbutaneperoxoate
SMILESCCC(C)(C)C(=O)OOC(C)=O
InChIInChI=1S/C8H14O4/c1-5-8(3,4)7(10)12-11-6(2)9/h5H2,1-4H3
InChIKeyQNXTVVVLTPGJQY-UHFFFAOYSA-N
XLogP1.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylbutaneperoxoate
CID 171460044
methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
iodomethyl 2,2-dimethylbutanoate
CID 14459667
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
3-oxobutanoyl 2,2-dimethylbutanoate
CID 151291040
ethyl 2,2-dimethylbutanoate
CID 20744002
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
acetyl ethaneperoxoate;rhodium
CID 175911498
acetyl ethaneperoxoate;propan-2-one
CID 21225532
acetyl ethaneperoxoate;ethane
CID 91004145
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2-dimethylbutaneperoxoate?
The IUPAC name of acetyl 2,2-dimethylbutaneperoxoate (CID 134215753) is acetyl 2,2-dimethylbutaneperoxoate.
What is the SMILES notation for acetyl 2,2-dimethylbutaneperoxoate?
The canonical SMILES for acetyl 2,2-dimethylbutaneperoxoate is CCC(C)(C)C(=O)OOC(C)=O.
What is the InChIKey of acetyl 2,2-dimethylbutaneperoxoate?
The InChIKey is QNXTVVVLTPGJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5-8(3,4)7(10)12-11-6(2)9/h5H2,1-4H3.
What are the key properties of acetyl 2,2-dimethylbutaneperoxoate?
acetyl 2,2-dimethylbutaneperoxoate has a molecular weight of 174.20 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2-dimethylbutaneperoxoate is sourced from PubChem (CID 134215753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).