2,2-ditert-butyl-3-ethynyloxirane

C12H20O — CID 134996094

IUPAC2,2-ditert-butyl-3-ethynyloxirane
SMILESC#CC1OC1(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H20O/c1-8-9-12(13-9,10(2,3)4)11(5,6)7/h1,9H,2-7H3
InChIKeyMDSBTUXHPGATLC-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.85
Rot. Bonds

About 2,2-ditert-butyl-3-ethynyloxirane

2,2-ditert-butyl-3-ethynyloxirane (PubChem CID 134996094) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2,2-ditert-butyl-3-ethynyloxirane.

Molecular Properties

Compound Name2,2-ditert-butyl-3-ethynyloxirane
PubChem CID134996094
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2,2-ditert-butyl-3-ethynyloxirane
SMILESC#CC1OC1(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H20O/c1-8-9-12(13-9,10(2,3)4)11(5,6)7/h1,9H,2-7H3
InChIKeyMDSBTUXHPGATLC-UHFFFAOYSA-N
XLogP2.85
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-ditert-butyl-3-ethynyloxirane?
The IUPAC name of 2,2-ditert-butyl-3-ethynyloxirane (CID 134996094) is 2,2-ditert-butyl-3-ethynyloxirane.
What is the SMILES notation for 2,2-ditert-butyl-3-ethynyloxirane?
The canonical SMILES for 2,2-ditert-butyl-3-ethynyloxirane is C#CC1OC1(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2-ditert-butyl-3-ethynyloxirane?
The InChIKey is MDSBTUXHPGATLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-8-9-12(13-9,10(2,3)4)11(5,6)7/h1,9H,2-7H3.
What are the key properties of 2,2-ditert-butyl-3-ethynyloxirane?
2,2-ditert-butyl-3-ethynyloxirane has a molecular weight of 180.29 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-ditert-butyl-3-ethynyloxirane is sourced from PubChem (CID 134996094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).