[(E)-2,3-diacetyloxyprop-2-enyl] acetate

C9H12O6 — CID 88536120

IUPAC[(E)-2,3-diacetyloxyprop-2-enyl] acetate
SMILESCC(=O)O/C=C(\COC(C)=O)OC(C)=O
InChIInChI=1S/C9H12O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h4H,5H2,1-3H3/b9-4+
InChIKeyCMHOQBHZPHHYAR-RUDMXATFSA-N
MW216.19 g/mol
LogP0.52
Rot. Bonds4

About [(E)-2,3-diacetyloxyprop-2-enyl] acetate

[(E)-2,3-diacetyloxyprop-2-enyl] acetate (PubChem CID 88536120) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is [(E)-2,3-diacetyloxyprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2,3-diacetyloxyprop-2-enyl] acetate
PubChem CID88536120
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name[(E)-2,3-diacetyloxyprop-2-enyl] acetate
SMILESCC(=O)O/C=C(\COC(C)=O)OC(C)=O
InChIInChI=1S/C9H12O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h4H,5H2,1-3H3/b9-4+
InChIKeyCMHOQBHZPHHYAR-RUDMXATFSA-N
XLogP0.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2,3-diacetyloxyprop-2-enyl] acetate?
The IUPAC name of [(E)-2,3-diacetyloxyprop-2-enyl] acetate (CID 88536120) is [(E)-2,3-diacetyloxyprop-2-enyl] acetate.
What is the SMILES notation for [(E)-2,3-diacetyloxyprop-2-enyl] acetate?
The canonical SMILES for [(E)-2,3-diacetyloxyprop-2-enyl] acetate is CC(=O)O/C=C(\COC(C)=O)OC(C)=O.
What is the InChIKey of [(E)-2,3-diacetyloxyprop-2-enyl] acetate?
The InChIKey is CMHOQBHZPHHYAR-RUDMXATFSA-N. The full InChI is InChI=1S/C9H12O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h4H,5H2,1-3H3/b9-4+.
What are the key properties of [(E)-2,3-diacetyloxyprop-2-enyl] acetate?
[(E)-2,3-diacetyloxyprop-2-enyl] acetate has a molecular weight of 216.19 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3-diacetyloxyprop-2-enyl] acetate is sourced from PubChem (CID 88536120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).