2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid

C8H13BrO3 — CID 150517992

IUPAC2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid
SMILESCCC(Br)(C(=O)O)C(=O)C(C)C
InChIInChI=1S/C8H13BrO3/c1-4-8(9,7(11)12)6(10)5(2)3/h5H,4H2,1-3H3,(H,11,12)
InChIKeyIBFHOBPSUDWTFX-UHFFFAOYSA-N
MW237.09 g/mol
LogP1.84
Rot. Bonds4

About 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid

2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid (PubChem CID 150517992) has the molecular formula C8H13BrO3 and a molecular weight of 237.09 g/mol. Its IUPAC name is 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid.

Molecular Properties

Compound Name2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid
PubChem CID150517992
Molecular FormulaC8H13BrO3
Molecular Weight237.09 g/mol
Exact Mass236.00
IUPAC Name2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid
SMILESCCC(Br)(C(=O)O)C(=O)C(C)C
InChIInChI=1S/C8H13BrO3/c1-4-8(9,7(11)12)6(10)5(2)3/h5H,4H2,1-3H3,(H,11,12)
InChIKeyIBFHOBPSUDWTFX-UHFFFAOYSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.09
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2,4-dimethylhexan-3-one
CID 116590206
2-bromo-2-butan-2-yloxycarbonyl-4-methylpentanoic acid
CID 88932542
2-bromo-2-(3-methylhexan-3-yl)propanedioic acid
CID 150015751
2,3-diethyl-2,3-dihydroxybutanedioic acid;propan-2-ol
CID 134329051
2-bromo-2-(2-methylbutan-2-yl)propanedioic acid
CID 12673913
2,3-dibromo-2-ethyl-3-methylbutanoic acid
CID 91152482
4-(diethylamino)-2,4-dimethylhexan-3-one
CID 79063676
4-ethyl-2-methyl-4-[methyl(propan-2-yl)amino]hexan-3-one
CID 161192444
(2S)-2-amino-2-ethyl-3-methylbutanoic acid
CID 54561958
2,3-diethyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 89048903
2,2-diethyl-3-sulfanylbutanoic acid
CID 88842800
2-hydroxy-2-methylbutanoic acid;propan-2-ol
CID 87318263

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid?
The IUPAC name of 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid (CID 150517992) is 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid.
What is the SMILES notation for 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid?
The canonical SMILES for 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid is CCC(Br)(C(=O)O)C(=O)C(C)C.
What is the InChIKey of 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid?
The InChIKey is IBFHOBPSUDWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO3/c1-4-8(9,7(11)12)6(10)5(2)3/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid?
2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid has a molecular weight of 237.09 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-ethyl-4-methyl-3-oxopentanoic acid is sourced from PubChem (CID 150517992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).