3-but-1-ynyl-3-methyloxetane

C8H12O — CID 90124735

IUPAC3-but-1-ynyl-3-methyloxetane
SMILESCCC#CC1(C)COC1
InChIInChI=1S/C8H12O/c1-3-4-5-8(2)6-9-7-8/h3,6-7H2,1-2H3
InChIKeyMBNIIIIOPOEZEM-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.44
Rot. Bonds

About 3-but-1-ynyl-3-methyloxetane

3-but-1-ynyl-3-methyloxetane (PubChem CID 90124735) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 3-but-1-ynyl-3-methyloxetane.

Molecular Properties

Compound Name3-but-1-ynyl-3-methyloxetane
PubChem CID90124735
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name3-but-1-ynyl-3-methyloxetane
SMILESCCC#CC1(C)COC1
InChIInChI=1S/C8H12O/c1-3-4-5-8(2)6-9-7-8/h3,6-7H2,1-2H3
InChIKeyMBNIIIIOPOEZEM-UHFFFAOYSA-N
XLogP1.44
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 ≤ 51.44
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-but-1-ynyl-3-methyloxetane?
The IUPAC name of 3-but-1-ynyl-3-methyloxetane (CID 90124735) is 3-but-1-ynyl-3-methyloxetane.
What is the SMILES notation for 3-but-1-ynyl-3-methyloxetane?
The canonical SMILES for 3-but-1-ynyl-3-methyloxetane is CCC#CC1(C)COC1.
What is the InChIKey of 3-but-1-ynyl-3-methyloxetane?
The InChIKey is MBNIIIIOPOEZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-3-4-5-8(2)6-9-7-8/h3,6-7H2,1-2H3.
What are the key properties of 3-but-1-ynyl-3-methyloxetane?
3-but-1-ynyl-3-methyloxetane has a molecular weight of 124.18 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynyl-3-methyloxetane is sourced from PubChem (CID 90124735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).