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

C10H15BrO4 — CID 44514812

IUPAC[(E)-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-SNAWJCMRSA-N
MW279.13 g/mol
LogP1.82
Rot. Bonds5

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

[(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate (PubChem CID 44514812) has the molecular formula C10H15BrO4 and a molecular weight of 279.13 g/mol. Its IUPAC name is [(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
PubChem CID44514812
Molecular FormulaC10H15BrO4
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name[(E)-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-SNAWJCMRSA-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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Related Compounds

1,4-Bis(bromoacetoxy)-2-butene
CID 62744
Allyl 2-bromo-2-methylpropionate
CID 4524555
Acetic acid, bromo-, 2-butene-1,4-diyl ester
CID 5818813
Prop-2-en-1-yl 2-bromopropanoate
CID 12882383
1,4-Bis(bromoacetoxy)-2-butene, (Z)-
CID 5355029
Allyl (s)-2-bromopropionate
CID 5324945
4-(2-Bromopropanoyloxy)but-2-enyl 2-bromopropanoate
CID 54040280
Bromoacetoxy-2-butene
CID 54560685
3-Methylbut-2-enyl 2-bromo-2-methylpropanoate
CID 44514814
[(Z)-2-bromobut-2-enyl] acetate
CID 135010970
[(Z)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate
CID 135014559
[(E)-2-bromobut-2-enyl] acetate
CID 135038635

Frequently Asked Questions

What is the IUPAC name of [(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate (CID 44514812) is [(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [(E)-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 [(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate?
The InChIKey is XMQVGLQUDYYGLL-SNAWJCMRSA-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 [(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate?
[(E)-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 [(E)-4-acetyloxybut-2-enyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 44514812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).