4-methoxy-3-methylbut-1-yne

C6H10O — CID 20644245

IUPAC4-methoxy-3-methylbut-1-yne
SMILESC#CC(C)COC
InChIInChI=1S/C6H10O/c1-4-6(2)5-7-3/h1,6H,5H2,2-3H3
InChIKeyLWVMLGUPGSPJRO-UHFFFAOYSA-N
MW98.14 g/mol
LogP0.90
Rot. Bonds2

About 4-methoxy-3-methylbut-1-yne

4-methoxy-3-methylbut-1-yne (PubChem CID 20644245) has the molecular formula C6H10O and a molecular weight of 98.14 g/mol. Its IUPAC name is 4-methoxy-3-methylbut-1-yne.

Molecular Properties

Compound Name4-methoxy-3-methylbut-1-yne
PubChem CID20644245
Molecular FormulaC6H10O
Molecular Weight98.14 g/mol
Exact Mass98.07
IUPAC Name4-methoxy-3-methylbut-1-yne
SMILESC#CC(C)COC
InChIInChI=1S/C6H10O/c1-4-6(2)5-7-3/h1,6H,5H2,2-3H3
InChIKeyLWVMLGUPGSPJRO-UHFFFAOYSA-N
XLogP0.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.14
LogP ≤ 50.90
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 4-methoxy-3-methylbut-1-yne?
The IUPAC name of 4-methoxy-3-methylbut-1-yne (CID 20644245) is 4-methoxy-3-methylbut-1-yne.
What is the SMILES notation for 4-methoxy-3-methylbut-1-yne?
The canonical SMILES for 4-methoxy-3-methylbut-1-yne is C#CC(C)COC.
What is the InChIKey of 4-methoxy-3-methylbut-1-yne?
The InChIKey is LWVMLGUPGSPJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O/c1-4-6(2)5-7-3/h1,6H,5H2,2-3H3.
What are the key properties of 4-methoxy-3-methylbut-1-yne?
4-methoxy-3-methylbut-1-yne has a molecular weight of 98.14 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylbut-1-yne is sourced from PubChem (CID 20644245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).