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

C8H12O2 — CID 13250114

IUPAC2-(3-methoxy-3-methylbut-1-ynyl)oxirane
SMILESCOC(C)(C)C#CC1CO1
InChIInChI=1S/C8H12O2/c1-8(2,9-3)5-4-7-6-10-7/h7H,6H2,1-3H3
InChIKeyMSDPQOLURFVLMB-UHFFFAOYSA-N
MW140.18 g/mol
LogP0.81
Rot. Bonds1

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

2-(3-methoxy-3-methylbut-1-ynyl)oxirane (PubChem CID 13250114) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbut-1-ynyl)oxirane.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbut-1-ynyl)oxirane
PubChem CID13250114
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-(3-methoxy-3-methylbut-1-ynyl)oxirane
SMILESCOC(C)(C)C#CC1CO1
InChIInChI=1S/C8H12O2/c1-8(2,9-3)5-4-7-6-10-7/h7H,6H2,1-3H3
InChIKeyMSDPQOLURFVLMB-UHFFFAOYSA-N
XLogP0.81
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3-methoxy-3-methylbut-1-ynyl)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbut-1-ynyl)oxirane?
The IUPAC name of 2-(3-methoxy-3-methylbut-1-ynyl)oxirane (CID 13250114) is 2-(3-methoxy-3-methylbut-1-ynyl)oxirane.
What is the SMILES notation for 2-(3-methoxy-3-methylbut-1-ynyl)oxirane?
The canonical SMILES for 2-(3-methoxy-3-methylbut-1-ynyl)oxirane is COC(C)(C)C#CC1CO1.
What is the InChIKey of 2-(3-methoxy-3-methylbut-1-ynyl)oxirane?
The InChIKey is MSDPQOLURFVLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2,9-3)5-4-7-6-10-7/h7H,6H2,1-3H3.
What are the key properties of 2-(3-methoxy-3-methylbut-1-ynyl)oxirane?
2-(3-methoxy-3-methylbut-1-ynyl)oxirane has a molecular weight of 140.18 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbut-1-ynyl)oxirane is sourced from PubChem (CID 13250114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).