[(E)-1,4-dimethoxybut-2-enyl] acetate

C8H14O4 — CID 91828201

IUPAC[(E)-1,4-dimethoxybut-2-enyl] acetate
SMILESCOC/C=C/C(OC)OC(C)=O
InChIInChI=1S/C8H14O4/c1-7(9)12-8(11-3)5-4-6-10-2/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyGAKZYUOVCHCSBU-SNAWJCMRSA-N
MW174.20 g/mol
LogP0.72
Rot. Bonds5

About [(E)-1,4-dimethoxybut-2-enyl] acetate

[(E)-1,4-dimethoxybut-2-enyl] acetate (PubChem CID 91828201) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is [(E)-1,4-dimethoxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1,4-dimethoxybut-2-enyl] acetate
PubChem CID91828201
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name[(E)-1,4-dimethoxybut-2-enyl] acetate
SMILESCOC/C=C/C(OC)OC(C)=O
InChIInChI=1S/C8H14O4/c1-7(9)12-8(11-3)5-4-6-10-2/h4-5,8H,6H2,1-3H3/b5-4+
InChIKeyGAKZYUOVCHCSBU-SNAWJCMRSA-N
XLogP0.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(E)-1,4-dimethoxybut-2-enyl] acetate 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 [(E)-1,4-dimethoxybut-2-enyl] acetate?
The IUPAC name of [(E)-1,4-dimethoxybut-2-enyl] acetate (CID 91828201) is [(E)-1,4-dimethoxybut-2-enyl] acetate.
What is the SMILES notation for [(E)-1,4-dimethoxybut-2-enyl] acetate?
The canonical SMILES for [(E)-1,4-dimethoxybut-2-enyl] acetate is COC/C=C/C(OC)OC(C)=O.
What is the InChIKey of [(E)-1,4-dimethoxybut-2-enyl] acetate?
The InChIKey is GAKZYUOVCHCSBU-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H14O4/c1-7(9)12-8(11-3)5-4-6-10-2/h4-5,8H,6H2,1-3H3/b5-4+.
What are the key properties of [(E)-1,4-dimethoxybut-2-enyl] acetate?
[(E)-1,4-dimethoxybut-2-enyl] acetate has a molecular weight of 174.20 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,4-dimethoxybut-2-enyl] acetate is sourced from PubChem (CID 91828201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).