(1E)-1-ethoxy-3-methylbuta-1,3-diene

C7H12O — CID 12627913

IUPAC(1E)-1-ethoxy-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/OCC
InChIInChI=1S/C7H12O/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3/b6-5+
InChIKeyGUKBBOQRGNHBRK-AATRIKPKSA-N
MW112.17 g/mol
LogP2.11
Rot. Bonds3

About (1E)-1-ethoxy-3-methylbuta-1,3-diene

(1E)-1-ethoxy-3-methylbuta-1,3-diene (PubChem CID 12627913) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (1E)-1-ethoxy-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name(1E)-1-ethoxy-3-methylbuta-1,3-diene
PubChem CID12627913
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(1E)-1-ethoxy-3-methylbuta-1,3-diene
SMILESC=C(C)/C=C/OCC
InChIInChI=1S/C7H12O/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3/b6-5+
InChIKeyGUKBBOQRGNHBRK-AATRIKPKSA-N
XLogP2.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E)-1-ethoxy-3-methylbuta-1,3-diene 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 (1E)-1-ethoxy-3-methylbuta-1,3-diene?
The IUPAC name of (1E)-1-ethoxy-3-methylbuta-1,3-diene (CID 12627913) is (1E)-1-ethoxy-3-methylbuta-1,3-diene.
What is the SMILES notation for (1E)-1-ethoxy-3-methylbuta-1,3-diene?
The canonical SMILES for (1E)-1-ethoxy-3-methylbuta-1,3-diene is C=C(C)/C=C/OCC.
What is the InChIKey of (1E)-1-ethoxy-3-methylbuta-1,3-diene?
The InChIKey is GUKBBOQRGNHBRK-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O/c1-4-8-6-5-7(2)3/h5-6H,2,4H2,1,3H3/b6-5+.
What are the key properties of (1E)-1-ethoxy-3-methylbuta-1,3-diene?
(1E)-1-ethoxy-3-methylbuta-1,3-diene has a molecular weight of 112.17 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-ethoxy-3-methylbuta-1,3-diene is sourced from PubChem (CID 12627913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).