methyl 2,2-dimethylpentaneperoxoate

C8H16O3 — CID 150776047

IUPACmethyl 2,2-dimethylpentaneperoxoate
SMILESCCCC(C)(C)C(=O)OOC
InChIInChI=1S/C8H16O3/c1-5-6-8(2,3)7(9)11-10-4/h5-6H2,1-4H3
InChIKeyKAWRHZPKFWBYLB-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.92
Rot. Bonds4

About methyl 2,2-dimethylpentaneperoxoate

methyl 2,2-dimethylpentaneperoxoate (PubChem CID 150776047) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is methyl 2,2-dimethylpentaneperoxoate.

Molecular Properties

Compound Namemethyl 2,2-dimethylpentaneperoxoate
PubChem CID150776047
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Namemethyl 2,2-dimethylpentaneperoxoate
SMILESCCCC(C)(C)C(=O)OOC
InChIInChI=1S/C8H16O3/c1-5-6-8(2,3)7(9)11-10-4/h5-6H2,1-4H3
InChIKeyKAWRHZPKFWBYLB-UHFFFAOYSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.92
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

methyl 2-methoxy-2-methylhexaneperoxoate
CID 174751115
prop-2-enoyl 2,2-dimethylpentanoate
CID 164546657
heptyl 2,2-dimethylpentanoate
CID 138486216
(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate
CID 155394736
(tetrabutyl-λ5-phosphanyl) 2,2-dimethylpentanoate
CID 139621359
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
2,2,5-trimethylhexanoyl 2,2,5-trimethylhexaneperoxoate
CID 21248465
3,3,5,5-tetramethyloctan-4-one
CID 89362590
silver 2,2-dimethylpentanoate
CID 121375132
methyl 2-amino-2-methylpropaneperoxoate;hydrochloride
CID 175031263
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414
[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2,2-dimethylpentanoate
CID 126514204

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethylpentaneperoxoate?
The IUPAC name of methyl 2,2-dimethylpentaneperoxoate (CID 150776047) is methyl 2,2-dimethylpentaneperoxoate.
What is the SMILES notation for methyl 2,2-dimethylpentaneperoxoate?
The canonical SMILES for methyl 2,2-dimethylpentaneperoxoate is CCCC(C)(C)C(=O)OOC.
What is the InChIKey of methyl 2,2-dimethylpentaneperoxoate?
The InChIKey is KAWRHZPKFWBYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-5-6-8(2,3)7(9)11-10-4/h5-6H2,1-4H3.
What are the key properties of methyl 2,2-dimethylpentaneperoxoate?
methyl 2,2-dimethylpentaneperoxoate has a molecular weight of 160.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethylpentaneperoxoate is sourced from PubChem (CID 150776047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).