[(Z)-2-acetyloxybut-2-enyl] acetate

C8H12O4 — CID 87120506

IUPAC[(Z)-2-acetyloxybut-2-enyl] acetate
SMILESC/C=C(/COC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4H,5H2,1-3H3/b8-4-
InChIKeyWLEGWJJVEXGCQH-YWEYNIOJSA-N
MW172.18 g/mol
LogP1.02
Rot. Bonds3

About [(Z)-2-acetyloxybut-2-enyl] acetate

[(Z)-2-acetyloxybut-2-enyl] acetate (PubChem CID 87120506) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is [(Z)-2-acetyloxybut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-2-acetyloxybut-2-enyl] acetate
PubChem CID87120506
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name[(Z)-2-acetyloxybut-2-enyl] acetate
SMILESC/C=C(/COC(C)=O)OC(C)=O
InChIInChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4H,5H2,1-3H3/b8-4-
InChIKeyWLEGWJJVEXGCQH-YWEYNIOJSA-N
XLogP1.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(Z)-2-acetyloxybut-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 [(Z)-2-acetyloxybut-2-enyl] acetate?
The IUPAC name of [(Z)-2-acetyloxybut-2-enyl] acetate (CID 87120506) is [(Z)-2-acetyloxybut-2-enyl] acetate.
What is the SMILES notation for [(Z)-2-acetyloxybut-2-enyl] acetate?
The canonical SMILES for [(Z)-2-acetyloxybut-2-enyl] acetate is C/C=C(/COC(C)=O)OC(C)=O.
What is the InChIKey of [(Z)-2-acetyloxybut-2-enyl] acetate?
The InChIKey is WLEGWJJVEXGCQH-YWEYNIOJSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-8(12-7(3)10)5-11-6(2)9/h4H,5H2,1-3H3/b8-4-.
What are the key properties of [(Z)-2-acetyloxybut-2-enyl] acetate?
[(Z)-2-acetyloxybut-2-enyl] acetate has a molecular weight of 172.18 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-acetyloxybut-2-enyl] acetate is sourced from PubChem (CID 87120506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).