2-(3,3-dimethylbut-1-ynyl)oxirane

C8H12O — CID 118333404

IUPAC2-(3,3-dimethylbut-1-ynyl)oxirane
SMILESCC(C)(C)C#CC1CO1
InChIInChI=1S/C8H12O/c1-8(2,3)5-4-7-6-9-7/h7H,6H2,1-3H3
InChIKeyPYDBEXGCAPASEM-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.43
Rot. Bonds

About 2-(3,3-dimethylbut-1-ynyl)oxirane

2-(3,3-dimethylbut-1-ynyl)oxirane (PubChem CID 118333404) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)oxirane.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)oxirane
PubChem CID118333404
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name2-(3,3-dimethylbut-1-ynyl)oxirane
SMILESCC(C)(C)C#CC1CO1
InChIInChI=1S/C8H12O/c1-8(2,3)5-4-7-6-9-7/h7H,6H2,1-3H3
InChIKeyPYDBEXGCAPASEM-UHFFFAOYSA-N
XLogP1.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.43
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-(3,3-dimethylbut-1-ynyl)oxirane?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)oxirane (CID 118333404) is 2-(3,3-dimethylbut-1-ynyl)oxirane.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)oxirane?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)oxirane is CC(C)(C)C#CC1CO1.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)oxirane?
The InChIKey is PYDBEXGCAPASEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-8(2,3)5-4-7-6-9-7/h7H,6H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)oxirane?
2-(3,3-dimethylbut-1-ynyl)oxirane has a molecular weight of 124.18 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)oxirane is sourced from PubChem (CID 118333404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).