[(E)-4-acetyloxybut-2-enyl] acetate

C8H12O4 — CID 638131

IUPAC[(E)-4-acetyloxybut-2-enyl] acetate
SMILESCC(=O)OC/C=C/COC(C)=O
InChIInChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyVZUAUHWZIKOMFC-ONEGZZNKSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds4

About [(E)-4-acetyloxybut-2-enyl] acetate

[(E)-4-acetyloxybut-2-enyl] acetate (PubChem CID 638131) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(E)-4-acetyloxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-acetyloxybut-2-enyl] acetate
PubChem CID638131
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(E)-4-acetyloxybut-2-enyl] acetate
SMILESCC(=O)OC/C=C/COC(C)=O
InChIInChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+
InChIKeyVZUAUHWZIKOMFC-ONEGZZNKSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-acetyloxybut-2-enyl] acetate?
The IUPAC name of [(E)-4-acetyloxybut-2-enyl] acetate (CID 638131) is [(E)-4-acetyloxybut-2-enyl] acetate.
What is the SMILES notation for [(E)-4-acetyloxybut-2-enyl] acetate?
The canonical SMILES for [(E)-4-acetyloxybut-2-enyl] acetate is CC(=O)OC/C=C/COC(C)=O.
What is the InChIKey of [(E)-4-acetyloxybut-2-enyl] acetate?
The InChIKey is VZUAUHWZIKOMFC-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H12O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-4H,5-6H2,1-2H3/b4-3+.
What are the key properties of [(E)-4-acetyloxybut-2-enyl] acetate?
[(E)-4-acetyloxybut-2-enyl] acetate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-acetyloxybut-2-enyl] acetate is sourced from PubChem (CID 638131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).