1-ethoxy-3-methylbut-1-yne

C7H12O — CID 11029794

IUPAC1-ethoxy-3-methylbut-1-yne
SMILESCCOC#CC(C)C
InChIInChI=1S/C7H12O/c1-4-8-6-5-7(2)3/h7H,4H2,1-3H3
InChIKeyPLNOOCGJNGVKLE-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.64
Rot. Bonds1

About 1-ethoxy-3-methylbut-1-yne

1-ethoxy-3-methylbut-1-yne (PubChem CID 11029794) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 1-ethoxy-3-methylbut-1-yne.

Molecular Properties

Compound Name1-ethoxy-3-methylbut-1-yne
PubChem CID11029794
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name1-ethoxy-3-methylbut-1-yne
SMILESCCOC#CC(C)C
InChIInChI=1S/C7H12O/c1-4-8-6-5-7(2)3/h7H,4H2,1-3H3
InChIKeyPLNOOCGJNGVKLE-UHFFFAOYSA-N
XLogP1.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.64
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 1-ethoxy-3-methylbut-1-yne?
The IUPAC name of 1-ethoxy-3-methylbut-1-yne (CID 11029794) is 1-ethoxy-3-methylbut-1-yne.
What is the SMILES notation for 1-ethoxy-3-methylbut-1-yne?
The canonical SMILES for 1-ethoxy-3-methylbut-1-yne is CCOC#CC(C)C.
What is the InChIKey of 1-ethoxy-3-methylbut-1-yne?
The InChIKey is PLNOOCGJNGVKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-4-8-6-5-7(2)3/h7H,4H2,1-3H3.
What are the key properties of 1-ethoxy-3-methylbut-1-yne?
1-ethoxy-3-methylbut-1-yne has a molecular weight of 112.17 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-methylbut-1-yne is sourced from PubChem (CID 11029794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).