3-(3-methylbut-1-ynyl)oxetane

C8H12O — CID 118688795

IUPAC3-(3-methylbut-1-ynyl)oxetane
SMILESCC(C)C#CC1COC1
InChIInChI=1S/C8H12O/c1-7(2)3-4-8-5-9-6-8/h7-8H,5-6H2,1-2H3
InChIKeyJWCNZKKYBHPQNW-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.29
Rot. Bonds

About 3-(3-methylbut-1-ynyl)oxetane

3-(3-methylbut-1-ynyl)oxetane (PubChem CID 118688795) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-(3-methylbut-1-ynyl)oxetane.

Molecular Properties

Compound Name3-(3-methylbut-1-ynyl)oxetane
PubChem CID118688795
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-(3-methylbut-1-ynyl)oxetane
SMILESCC(C)C#CC1COC1
InChIInChI=1S/C8H12O/c1-7(2)3-4-8-5-9-6-8/h7-8H,5-6H2,1-2H3
InChIKeyJWCNZKKYBHPQNW-UHFFFAOYSA-N
XLogP1.29
TPSA9.23 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 ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-1-ynyl)oxetane?
The IUPAC name of 3-(3-methylbut-1-ynyl)oxetane (CID 118688795) is 3-(3-methylbut-1-ynyl)oxetane.
What is the SMILES notation for 3-(3-methylbut-1-ynyl)oxetane?
The canonical SMILES for 3-(3-methylbut-1-ynyl)oxetane is CC(C)C#CC1COC1.
What is the InChIKey of 3-(3-methylbut-1-ynyl)oxetane?
The InChIKey is JWCNZKKYBHPQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-7(2)3-4-8-5-9-6-8/h7-8H,5-6H2,1-2H3.
What are the key properties of 3-(3-methylbut-1-ynyl)oxetane?
3-(3-methylbut-1-ynyl)oxetane has a molecular weight of 124.18 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-1-ynyl)oxetane is sourced from PubChem (CID 118688795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).