2-(butan-2-ylperoxymethyl)oxirane

C7H14O3 — CID 87148407

IUPAC2-(butan-2-ylperoxymethyl)oxirane
SMILESCCC(C)OOCC1CO1
InChIInChI=1S/C7H14O3/c1-3-6(2)10-9-5-7-4-8-7/h6-7H,3-5H2,1-2H3
InChIKeyYBUKVDBVOVOYQH-UHFFFAOYSA-N
MW146.19 g/mol
LogP1.13
Rot. Bonds5

About 2-(butan-2-ylperoxymethyl)oxirane

2-(butan-2-ylperoxymethyl)oxirane (PubChem CID 87148407) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 2-(butan-2-ylperoxymethyl)oxirane.

Molecular Properties

Compound Name2-(butan-2-ylperoxymethyl)oxirane
PubChem CID87148407
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name2-(butan-2-ylperoxymethyl)oxirane
SMILESCCC(C)OOCC1CO1
InChIInChI=1S/C7H14O3/c1-3-6(2)10-9-5-7-4-8-7/h6-7H,3-5H2,1-2H3
InChIKeyYBUKVDBVOVOYQH-UHFFFAOYSA-N
XLogP1.13
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.13
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylperoxymethyl)oxirane?
The IUPAC name of 2-(butan-2-ylperoxymethyl)oxirane (CID 87148407) is 2-(butan-2-ylperoxymethyl)oxirane.
What is the SMILES notation for 2-(butan-2-ylperoxymethyl)oxirane?
The canonical SMILES for 2-(butan-2-ylperoxymethyl)oxirane is CCC(C)OOCC1CO1.
What is the InChIKey of 2-(butan-2-ylperoxymethyl)oxirane?
The InChIKey is YBUKVDBVOVOYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c1-3-6(2)10-9-5-7-4-8-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(butan-2-ylperoxymethyl)oxirane?
2-(butan-2-ylperoxymethyl)oxirane has a molecular weight of 146.19 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylperoxymethyl)oxirane is sourced from PubChem (CID 87148407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).