3-butyl-2,2-dimethyloxirane

C8H16O — CID 10953528

IUPAC3-butyl-2,2-dimethyloxirane
SMILESCCCCC1OC1(C)C
InChIInChI=1S/C8H16O/c1-4-5-6-7-8(2,3)9-7/h7H,4-6H2,1-3H3
InChIKeyFEPJOCIPDIYUTL-UHFFFAOYSA-N
MW128.22 g/mol
LogP2.35
Rot. Bonds3

About 3-butyl-2,2-dimethyloxirane

3-butyl-2,2-dimethyloxirane (PubChem CID 10953528) has the molecular formula C8H16O and a molecular weight of 128.22 g/mol. Its IUPAC name is 3-butyl-2,2-dimethyloxirane.

Molecular Properties

Compound Name3-butyl-2,2-dimethyloxirane
PubChem CID10953528
Molecular FormulaC8H16O
Molecular Weight128.22 g/mol
Exact Mass128.12
IUPAC Name3-butyl-2,2-dimethyloxirane
SMILESCCCCC1OC1(C)C
InChIInChI=1S/C8H16O/c1-4-5-6-7-8(2,3)9-7/h7H,4-6H2,1-3H3
InChIKeyFEPJOCIPDIYUTL-UHFFFAOYSA-N
XLogP2.35
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,2-dimethyloxirane?
The IUPAC name of 3-butyl-2,2-dimethyloxirane (CID 10953528) is 3-butyl-2,2-dimethyloxirane.
What is the SMILES notation for 3-butyl-2,2-dimethyloxirane?
The canonical SMILES for 3-butyl-2,2-dimethyloxirane is CCCCC1OC1(C)C.
What is the InChIKey of 3-butyl-2,2-dimethyloxirane?
The InChIKey is FEPJOCIPDIYUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O/c1-4-5-6-7-8(2,3)9-7/h7H,4-6H2,1-3H3.
What are the key properties of 3-butyl-2,2-dimethyloxirane?
3-butyl-2,2-dimethyloxirane has a molecular weight of 128.22 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,2-dimethyloxirane is sourced from PubChem (CID 10953528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).