2,2-dimethylbutaneperoxoate

C6H11O3- — CID 171460044

IUPAC2,2-dimethylbutaneperoxoate
SMILESCCC(C)(C)C(=O)O[O-]
InChIInChI=1S/C6H12O3/c1-4-6(2,3)5(7)9-8/h8H,4H2,1-3H3/p-1
InChIKeyIHLWWYDUPGXTHJ-UHFFFAOYSA-M
MW131.15 g/mol
LogP0.24
Rot. Bonds2

About 2,2-dimethylbutaneperoxoate

2,2-dimethylbutaneperoxoate (PubChem CID 171460044) has the molecular formula C6H11O3- and a molecular weight of 131.15 g/mol. Its IUPAC name is 2,2-dimethylbutaneperoxoate.

Molecular Properties

Compound Name2,2-dimethylbutaneperoxoate
PubChem CID171460044
Molecular FormulaC6H11O3-
Molecular Weight131.15 g/mol
Exact Mass131.07
IUPAC Name2,2-dimethylbutaneperoxoate
SMILESCCC(C)(C)C(=O)O[O-]
InChIInChI=1S/C6H12O3/c1-4-6(2,3)5(7)9-8/h8H,4H2,1-3H3/p-1
InChIKeyIHLWWYDUPGXTHJ-UHFFFAOYSA-M
XLogP0.24
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.15
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-methylpentan-3-yl 2,2-dimethylbutanoate
CID 22895611
iodomethyl 2,2-dimethylbutanoate
CID 14459667
ethyl 2,2-dimethylbutanoate
CID 20744002
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911
acetyl 2,2-dimethylbutaneperoxoate
CID 134215753
fluoroethane;fluoromethyl 2,2-dimethylbutanoate
CID 91194207
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
methoxymethyl 2,2-dimethylbutanoate
CID 18731138
3,3,5,5-tetramethylheptan-4-one
CID 18520351
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
2-hydroxyprop-2-enyl 2,2-dimethylbutanoate
CID 87159504

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutaneperoxoate?
The IUPAC name of 2,2-dimethylbutaneperoxoate (CID 171460044) is 2,2-dimethylbutaneperoxoate.
What is the SMILES notation for 2,2-dimethylbutaneperoxoate?
The canonical SMILES for 2,2-dimethylbutaneperoxoate is CCC(C)(C)C(=O)O[O-].
What is the InChIKey of 2,2-dimethylbutaneperoxoate?
The InChIKey is IHLWWYDUPGXTHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12O3/c1-4-6(2,3)5(7)9-8/h8H,4H2,1-3H3/p-1.
What are the key properties of 2,2-dimethylbutaneperoxoate?
2,2-dimethylbutaneperoxoate has a molecular weight of 131.15 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutaneperoxoate is sourced from PubChem (CID 171460044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).