2-tert-butyl-2-prop-2-enyloxirane

C9H16O — CID 15933472

IUPAC2-tert-butyl-2-prop-2-enyloxirane
SMILESC=CCC1(C(C)(C)C)CO1
InChIInChI=1S/C9H16O/c1-5-6-9(7-10-9)8(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyVDXQNIVOVQEUCW-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.38
Rot. Bonds2

About 2-tert-butyl-2-prop-2-enyloxirane

2-tert-butyl-2-prop-2-enyloxirane (PubChem CID 15933472) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 2-tert-butyl-2-prop-2-enyloxirane.

Molecular Properties

Compound Name2-tert-butyl-2-prop-2-enyloxirane
PubChem CID15933472
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name2-tert-butyl-2-prop-2-enyloxirane
SMILESC=CCC1(C(C)(C)C)CO1
InChIInChI=1S/C9H16O/c1-5-6-9(7-10-9)8(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyVDXQNIVOVQEUCW-UHFFFAOYSA-N
XLogP2.38
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-2-prop-2-enyloxirane 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-tert-butyl-2-prop-2-enyloxirane?
The IUPAC name of 2-tert-butyl-2-prop-2-enyloxirane (CID 15933472) is 2-tert-butyl-2-prop-2-enyloxirane.
What is the SMILES notation for 2-tert-butyl-2-prop-2-enyloxirane?
The canonical SMILES for 2-tert-butyl-2-prop-2-enyloxirane is C=CCC1(C(C)(C)C)CO1.
What is the InChIKey of 2-tert-butyl-2-prop-2-enyloxirane?
The InChIKey is VDXQNIVOVQEUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-6-9(7-10-9)8(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 2-tert-butyl-2-prop-2-enyloxirane?
2-tert-butyl-2-prop-2-enyloxirane has a molecular weight of 140.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-prop-2-enyloxirane is sourced from PubChem (CID 15933472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).