(4-formylphenyl) 2-bromo-2-methylbutanoate

C12H13BrO3 — CID 143162824

IUPAC(4-formylphenyl) 2-bromo-2-methylbutanoate
SMILESCCC(C)(Br)C(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C12H13BrO3/c1-3-12(2,13)11(15)16-10-6-4-9(8-14)5-7-10/h4-8H,3H2,1-2H3
InChIKeyQFBPQOXDGFQDJA-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.97
Rot. Bonds4

About (4-formylphenyl) 2-bromo-2-methylbutanoate

(4-formylphenyl) 2-bromo-2-methylbutanoate (PubChem CID 143162824) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is (4-formylphenyl) 2-bromo-2-methylbutanoate.

Molecular Properties

Compound Name(4-formylphenyl) 2-bromo-2-methylbutanoate
PubChem CID143162824
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name(4-formylphenyl) 2-bromo-2-methylbutanoate
SMILESCCC(C)(Br)C(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C12H13BrO3/c1-3-12(2,13)11(15)16-10-6-4-9(8-14)5-7-10/h4-8H,3H2,1-2H3
InChIKeyQFBPQOXDGFQDJA-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 2-bromo-2-methylbutanoate?
The IUPAC name of (4-formylphenyl) 2-bromo-2-methylbutanoate (CID 143162824) is (4-formylphenyl) 2-bromo-2-methylbutanoate.
What is the SMILES notation for (4-formylphenyl) 2-bromo-2-methylbutanoate?
The canonical SMILES for (4-formylphenyl) 2-bromo-2-methylbutanoate is CCC(C)(Br)C(=O)Oc1ccc(C=O)cc1.
What is the InChIKey of (4-formylphenyl) 2-bromo-2-methylbutanoate?
The InChIKey is QFBPQOXDGFQDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-3-12(2,13)11(15)16-10-6-4-9(8-14)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of (4-formylphenyl) 2-bromo-2-methylbutanoate?
(4-formylphenyl) 2-bromo-2-methylbutanoate has a molecular weight of 285.14 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 2-bromo-2-methylbutanoate is sourced from PubChem (CID 143162824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).