ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate

C14H17BrO3 — CID 10245043

IUPACethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C14H17BrO3/c1-3-18-13(17)14(2,12(16)10-15)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyJRAIHRXBHGZYKP-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate

ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate (PubChem CID 10245043) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate
PubChem CID10245043
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Nameethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)C(=O)CBr
InChIInChI=1S/C14H17BrO3/c1-3-18-13(17)14(2,12(16)10-15)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3
InChIKeyJRAIHRXBHGZYKP-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate?
The IUPAC name of ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate (CID 10245043) is ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate is CCOC(=O)C(C)(Cc1ccccc1)C(=O)CBr.
What is the InChIKey of ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate?
The InChIKey is JRAIHRXBHGZYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-3-18-13(17)14(2,12(16)10-15)9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate?
ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate has a molecular weight of 313.19 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4-bromo-2-methyl-3-oxobutanoate is sourced from PubChem (CID 10245043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).