[(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate

C11H16O6 — CID 13232121

IUPAC[(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C11H16O6/c1-7(5-6-15-8(2)12)11(16-9(3)13)17-10(4)14/h5,11H,6H2,1-4H3/b7-5+
InChIKeyGZTCJUYYAFHDSV-FNORWQNLSA-N
MW244.24 g/mol
LogP0.95
Rot. Bonds5

About [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate

[(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate (PubChem CID 13232121) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate
PubChem CID13232121
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name[(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C11H16O6/c1-7(5-6-15-8(2)12)11(16-9(3)13)17-10(4)14/h5,11H,6H2,1-4H3/b7-5+
InChIKeyGZTCJUYYAFHDSV-FNORWQNLSA-N
XLogP0.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate?
The IUPAC name of [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate (CID 13232121) is [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate?
The canonical SMILES for [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate is CC(=O)OC/C=C(\C)C(OC(C)=O)OC(C)=O.
What is the InChIKey of [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate?
The InChIKey is GZTCJUYYAFHDSV-FNORWQNLSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(5-6-15-8(2)12)11(16-9(3)13)17-10(4)14/h5,11H,6H2,1-4H3/b7-5+.
What are the key properties of [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate?
[(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate has a molecular weight of 244.24 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4,4-diacetyloxy-3-methylbut-2-enyl] acetate is sourced from PubChem (CID 13232121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).