[(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate

C10H15BrO4 — CID 135014559

IUPAC[(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
SMILESCC(=O)OC/C=C\COC(=O)C(C)(C)Br
InChIInChI=1S/C10H15BrO4/c1-8(12)14-6-4-5-7-15-9(13)10(2,3)11/h4-5H,6-7H2,1-3H3/b5-4-
InChIKeyXMQVGLQUDYYGLL-PLNGDYQASA-N
MW279.13 g/mol
LogP1.82
Rot. Bonds5

About [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate

[(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate (PubChem CID 135014559) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
PubChem CID135014559
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name[(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
SMILESCC(=O)OC/C=C\COC(=O)C(C)(C)Br
InChIInChI=1S/C10H15BrO4/c1-8(12)14-6-4-5-7-15-9(13)10(2,3)11/h4-5H,6-7H2,1-3H3/b5-4-
InChIKeyXMQVGLQUDYYGLL-PLNGDYQASA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate (CID 135014559) is [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate is CC(=O)OC/C=C\COC(=O)C(C)(C)Br.
What is the InChIKey of [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate?
The InChIKey is XMQVGLQUDYYGLL-PLNGDYQASA-N. The full InChI is InChI=1S/C10H15BrO4/c1-8(12)14-6-4-5-7-15-9(13)10(2,3)11/h4-5H,6-7H2,1-3H3/b5-4-.
What are the key properties of [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate?
[(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate has a molecular weight of 279.13 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 135014559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).