2-(2,3-dimethyloxiran-2-yl)ethynol

C6H8O2 — CID 169101724

IUPAC2-(2,3-dimethyloxiran-2-yl)ethynol
SMILESCC1OC1(C)C#CO
InChIInChI=1S/C6H8O2/c1-5-6(2,8-5)3-4-7/h5,7H,1-2H3
InChIKeyKRAPPMSGJFWKBB-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.50
Rot. Bonds

About 2-(2,3-dimethyloxiran-2-yl)ethynol

2-(2,3-dimethyloxiran-2-yl)ethynol (PubChem CID 169101724) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-(2,3-dimethyloxiran-2-yl)ethynol.

Molecular Properties

Compound Name2-(2,3-dimethyloxiran-2-yl)ethynol
PubChem CID169101724
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-(2,3-dimethyloxiran-2-yl)ethynol
SMILESCC1OC1(C)C#CO
InChIInChI=1S/C6H8O2/c1-5-6(2,8-5)3-4-7/h5,7H,1-2H3
InChIKeyKRAPPMSGJFWKBB-UHFFFAOYSA-N
XLogP0.50
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2,3-dimethyloxiran-2-yl)ethynol?
The IUPAC name of 2-(2,3-dimethyloxiran-2-yl)ethynol (CID 169101724) is 2-(2,3-dimethyloxiran-2-yl)ethynol.
What is the SMILES notation for 2-(2,3-dimethyloxiran-2-yl)ethynol?
The canonical SMILES for 2-(2,3-dimethyloxiran-2-yl)ethynol is CC1OC1(C)C#CO.
What is the InChIKey of 2-(2,3-dimethyloxiran-2-yl)ethynol?
The InChIKey is KRAPPMSGJFWKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5-6(2,8-5)3-4-7/h5,7H,1-2H3.
What are the key properties of 2-(2,3-dimethyloxiran-2-yl)ethynol?
2-(2,3-dimethyloxiran-2-yl)ethynol has a molecular weight of 112.13 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyloxiran-2-yl)ethynol is sourced from PubChem (CID 169101724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).