2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane

C11H16O — CID 73064509

IUPAC2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane
SMILESC#CC1(C(C)(C)C)OC1C(=C)C
InChIInChI=1S/C11H16O/c1-7-11(10(4,5)6)9(12-11)8(2)3/h1,9H,2H2,3-6H3
InChIKeySXLHOLAVICJGHZ-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.38
Rot. Bonds1

About 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane

2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane (PubChem CID 73064509) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane.

Molecular Properties

Compound Name2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane
PubChem CID73064509
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane
SMILESC#CC1(C(C)(C)C)OC1C(=C)C
InChIInChI=1S/C11H16O/c1-7-11(10(4,5)6)9(12-11)8(2)3/h1,9H,2H2,3-6H3
InChIKeySXLHOLAVICJGHZ-UHFFFAOYSA-N
XLogP2.38
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane 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-ethynyl-3-prop-1-en-2-yloxirane?
The IUPAC name of 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane (CID 73064509) is 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane.
What is the SMILES notation for 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane?
The canonical SMILES for 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane is C#CC1(C(C)(C)C)OC1C(=C)C.
What is the InChIKey of 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane?
The InChIKey is SXLHOLAVICJGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7-11(10(4,5)6)9(12-11)8(2)3/h1,9H,2H2,3-6H3.
What are the key properties of 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane?
2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane has a molecular weight of 164.25 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-ethynyl-3-prop-1-en-2-yloxirane is sourced from PubChem (CID 73064509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).