2-(3-methylbut-3-en-1-ynyl)oxirane

C7H8O — CID 71324785

IUPAC2-(3-methylbut-3-en-1-ynyl)oxirane
SMILESC=C(C)C#CC1CO1
InChIInChI=1S/C7H8O/c1-6(2)3-4-7-5-8-7/h7H,1,5H2,2H3
InChIKeyOVVNHKJTMIPQEJ-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.96
Rot. Bonds

About 2-(3-methylbut-3-en-1-ynyl)oxirane

2-(3-methylbut-3-en-1-ynyl)oxirane (PubChem CID 71324785) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-(3-methylbut-3-en-1-ynyl)oxirane.

Molecular Properties

Compound Name2-(3-methylbut-3-en-1-ynyl)oxirane
PubChem CID71324785
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name2-(3-methylbut-3-en-1-ynyl)oxirane
SMILESC=C(C)C#CC1CO1
InChIInChI=1S/C7H8O/c1-6(2)3-4-7-5-8-7/h7H,1,5H2,2H3
InChIKeyOVVNHKJTMIPQEJ-UHFFFAOYSA-N
XLogP0.96
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.96
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-methylbut-3-en-1-ynyl)oxirane?
The IUPAC name of 2-(3-methylbut-3-en-1-ynyl)oxirane (CID 71324785) is 2-(3-methylbut-3-en-1-ynyl)oxirane.
What is the SMILES notation for 2-(3-methylbut-3-en-1-ynyl)oxirane?
The canonical SMILES for 2-(3-methylbut-3-en-1-ynyl)oxirane is C=C(C)C#CC1CO1.
What is the InChIKey of 2-(3-methylbut-3-en-1-ynyl)oxirane?
The InChIKey is OVVNHKJTMIPQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-6(2)3-4-7-5-8-7/h7H,1,5H2,2H3.
What are the key properties of 2-(3-methylbut-3-en-1-ynyl)oxirane?
2-(3-methylbut-3-en-1-ynyl)oxirane has a molecular weight of 108.14 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-3-en-1-ynyl)oxirane is sourced from PubChem (CID 71324785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).