2-(2-methylbutyl)oxirane

C7H14O — CID 534610

IUPAC2-(2-methylbutyl)oxirane
SMILESCCC(C)CC1CO1
InChIInChI=1S/C7H14O/c1-3-6(2)4-7-5-8-7/h6-7H,3-5H2,1-2H3
InChIKeyDCURUSMYSILIGA-UHFFFAOYSA-N
MW114.19 g/mol
LogP1.82
Rot. Bonds3

About 2-(2-methylbutyl)oxirane

2-(2-methylbutyl)oxirane (PubChem CID 534610) has the molecular formula C7H14O and a molecular weight of 114.19 g/mol. Its IUPAC name is 2-(2-methylbutyl)oxirane.

Molecular Properties

Compound Name2-(2-methylbutyl)oxirane
PubChem CID534610
Molecular FormulaC7H14O
Molecular Weight114.19 g/mol
Exact Mass114.10
IUPAC Name2-(2-methylbutyl)oxirane
SMILESCCC(C)CC1CO1
InChIInChI=1S/C7H14O/c1-3-6(2)4-7-5-8-7/h6-7H,3-5H2,1-2H3
InChIKeyDCURUSMYSILIGA-UHFFFAOYSA-N
XLogP1.82
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.19
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-methylbutyl)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutyl)oxirane?
The IUPAC name of 2-(2-methylbutyl)oxirane (CID 534610) is 2-(2-methylbutyl)oxirane.
What is the SMILES notation for 2-(2-methylbutyl)oxirane?
The canonical SMILES for 2-(2-methylbutyl)oxirane is CCC(C)CC1CO1.
What is the InChIKey of 2-(2-methylbutyl)oxirane?
The InChIKey is DCURUSMYSILIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O/c1-3-6(2)4-7-5-8-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(2-methylbutyl)oxirane?
2-(2-methylbutyl)oxirane has a molecular weight of 114.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutyl)oxirane is sourced from PubChem (CID 534610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).