(E)-1-ethoxy-2-methylbut-1-en-3-yne

C7H10O — CID 44719837

IUPAC(E)-1-ethoxy-2-methylbut-1-en-3-yne
SMILESC#C/C(C)=C/OCC
InChIInChI=1S/C7H10O/c1-4-7(3)6-8-5-2/h1,6H,5H2,2-3H3/b7-6+
InChIKeyZRIYNKUQYKQRQK-VOTSOKGWSA-N
MW110.16 g/mol
LogP1.56
Rot. Bonds2

About (E)-1-ethoxy-2-methylbut-1-en-3-yne

(E)-1-ethoxy-2-methylbut-1-en-3-yne (PubChem CID 44719837) has the molecular formula C7H10O and a molecular weight of 110.16 g/mol. Its IUPAC name is (E)-1-ethoxy-2-methylbut-1-en-3-yne.

Molecular Properties

Compound Name(E)-1-ethoxy-2-methylbut-1-en-3-yne
PubChem CID44719837
Molecular FormulaC7H10O
Molecular Weight110.16 g/mol
Exact Mass110.07
IUPAC Name(E)-1-ethoxy-2-methylbut-1-en-3-yne
SMILESC#C/C(C)=C/OCC
InChIInChI=1S/C7H10O/c1-4-7(3)6-8-5-2/h1,6H,5H2,2-3H3/b7-6+
InChIKeyZRIYNKUQYKQRQK-VOTSOKGWSA-N
XLogP1.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-ethoxy-2-methylbut-1-en-3-yne?
The IUPAC name of (E)-1-ethoxy-2-methylbut-1-en-3-yne (CID 44719837) is (E)-1-ethoxy-2-methylbut-1-en-3-yne.
What is the SMILES notation for (E)-1-ethoxy-2-methylbut-1-en-3-yne?
The canonical SMILES for (E)-1-ethoxy-2-methylbut-1-en-3-yne is C#C/C(C)=C/OCC.
What is the InChIKey of (E)-1-ethoxy-2-methylbut-1-en-3-yne?
The InChIKey is ZRIYNKUQYKQRQK-VOTSOKGWSA-N. The full InChI is InChI=1S/C7H10O/c1-4-7(3)6-8-5-2/h1,6H,5H2,2-3H3/b7-6+.
What are the key properties of (E)-1-ethoxy-2-methylbut-1-en-3-yne?
(E)-1-ethoxy-2-methylbut-1-en-3-yne has a molecular weight of 110.16 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-2-methylbut-1-en-3-yne is sourced from PubChem (CID 44719837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).