4-ethoxy-2-methylbut-1-en-3-yne

C7H10O — CID 159473954

IUPAC4-ethoxy-2-methylbut-1-en-3-yne
SMILESC=C(C)C#COCC
InChIInChI=1S/C7H10O/c1-4-8-6-5-7(2)3/h2,4H2,1,3H3
InChIKeyJGRQIHOYHWNOKS-UHFFFAOYSA-N
MW110.16 g/mol
LogP1.56
Rot. Bonds1

About 4-ethoxy-2-methylbut-1-en-3-yne

4-ethoxy-2-methylbut-1-en-3-yne (PubChem CID 159473954) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is 4-ethoxy-2-methylbut-1-en-3-yne.

Molecular Properties

Compound Name4-ethoxy-2-methylbut-1-en-3-yne
PubChem CID159473954
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name4-ethoxy-2-methylbut-1-en-3-yne
SMILESC=C(C)C#COCC
InChIInChI=1S/C7H10O/c1-4-8-6-5-7(2)3/h2,4H2,1,3H3
InChIKeyJGRQIHOYHWNOKS-UHFFFAOYSA-N
XLogP1.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.16
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethoxy-2-methylbut-1-en-3-yne 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 4-ethoxy-2-methylbut-1-en-3-yne?
The IUPAC name of 4-ethoxy-2-methylbut-1-en-3-yne (CID 159473954) is 4-ethoxy-2-methylbut-1-en-3-yne.
What is the SMILES notation for 4-ethoxy-2-methylbut-1-en-3-yne?
The canonical SMILES for 4-ethoxy-2-methylbut-1-en-3-yne is C=C(C)C#COCC.
What is the InChIKey of 4-ethoxy-2-methylbut-1-en-3-yne?
The InChIKey is JGRQIHOYHWNOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O/c1-4-8-6-5-7(2)3/h2,4H2,1,3H3.
What are the key properties of 4-ethoxy-2-methylbut-1-en-3-yne?
4-ethoxy-2-methylbut-1-en-3-yne has a molecular weight of 110.16 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methylbut-1-en-3-yne is sourced from PubChem (CID 159473954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).