3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane

C12H18O — CID 134895747

IUPAC3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane
SMILESC#CC1(C(C)(C)C)OC1C(=C)CC
InChIInChI=1S/C12H18O/c1-7-9(3)10-12(8-2,13-10)11(4,5)6/h2,10H,3,7H2,1,4-6H3
InChIKeyOURXJGYVVNJSCF-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.77
Rot. Bonds2

About 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane

3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane (PubChem CID 134895747) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane.

Molecular Properties

Compound Name3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane
PubChem CID134895747
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane
SMILESC#CC1(C(C)(C)C)OC1C(=C)CC
InChIInChI=1S/C12H18O/c1-7-9(3)10-12(8-2,13-10)11(4,5)6/h2,10H,3,7H2,1,4-6H3
InChIKeyOURXJGYVVNJSCF-UHFFFAOYSA-N
XLogP2.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.77
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane?
The IUPAC name of 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane (CID 134895747) is 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane.
What is the SMILES notation for 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane?
The canonical SMILES for 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane is C#CC1(C(C)(C)C)OC1C(=C)CC.
What is the InChIKey of 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane?
The InChIKey is OURXJGYVVNJSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-7-9(3)10-12(8-2,13-10)11(4,5)6/h2,10H,3,7H2,1,4-6H3.
What are the key properties of 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane?
3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane has a molecular weight of 178.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-2-tert-butyl-2-ethynyloxirane is sourced from PubChem (CID 134895747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).