2-methylbutan-2-yl ethaneperoxoate

C7H14O3 — CID 15715893

IUPAC2-methylbutan-2-yl ethaneperoxoate
SMILESCCC(C)(C)OOC(C)=O
InChIInChI=1S/C7H14O3/c1-5-7(3,4)10-9-6(2)8/h5H2,1-4H3
InChIKeyFSGAMPVWQZPGJF-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.67
Rot. Bonds3

About 2-methylbutan-2-yl ethaneperoxoate

2-methylbutan-2-yl ethaneperoxoate (PubChem CID 15715893) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-methylbutan-2-yl ethaneperoxoate.

Molecular Properties

Compound Name2-methylbutan-2-yl ethaneperoxoate
PubChem CID15715893
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name2-methylbutan-2-yl ethaneperoxoate
SMILESCCC(C)(C)OOC(C)=O
InChIInChI=1S/C7H14O3/c1-5-7(3,4)10-9-6(2)8/h5H2,1-4H3
InChIKeyFSGAMPVWQZPGJF-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl ethaneperoxoate?
The IUPAC name of 2-methylbutan-2-yl ethaneperoxoate (CID 15715893) is 2-methylbutan-2-yl ethaneperoxoate.
What is the SMILES notation for 2-methylbutan-2-yl ethaneperoxoate?
The canonical SMILES for 2-methylbutan-2-yl ethaneperoxoate is CCC(C)(C)OOC(C)=O.
What is the InChIKey of 2-methylbutan-2-yl ethaneperoxoate?
The InChIKey is FSGAMPVWQZPGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-5-7(3,4)10-9-6(2)8/h5H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl ethaneperoxoate?
2-methylbutan-2-yl ethaneperoxoate has a molecular weight of 146.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl ethaneperoxoate is sourced from PubChem (CID 15715893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).