2-(2-bromoacetyl)-4-methylpent-2-enoic acid

C8H11BrO3 — CID 57153782

IUPAC2-(2-bromoacetyl)-4-methylpent-2-enoic acid
SMILESCC(C)C=C(C(=O)O)C(=O)CBr
InChIInChI=1S/C8H11BrO3/c1-5(2)3-6(8(11)12)7(10)4-9/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyYZYHLMWIBHJGHF-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.62
Rot. Bonds4

About 2-(2-bromoacetyl)-4-methylpent-2-enoic acid

2-(2-bromoacetyl)-4-methylpent-2-enoic acid (PubChem CID 57153782) has the molecular formula C8H11BrO3 and a molecular weight of 235.08 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name2-(2-bromoacetyl)-4-methylpent-2-enoic acid
PubChem CID57153782
Molecular FormulaC8H11BrO3
Molecular Weight235.08 g/mol
Exact Mass233.99
IUPAC Name2-(2-bromoacetyl)-4-methylpent-2-enoic acid
SMILESCC(C)C=C(C(=O)O)C(=O)CBr
InChIInChI=1S/C8H11BrO3/c1-5(2)3-6(8(11)12)7(10)4-9/h3,5H,4H2,1-2H3,(H,11,12)
InChIKeyYZYHLMWIBHJGHF-UHFFFAOYSA-N
XLogP1.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.62
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-4-methylpent-2-enoic acid
CID 71401454
3-bromo-2-oxo(113C)propanoic acid
CID 71309298
(2E,4E)-2,4,6-trimethylhepta-2,4-dienoic acid
CID 118877849
(E)-3,5-dimethylhex-3-en-2-one;methane;3-methylbutanoic acid
CID 161004203
2-[(2-carboxy-4-methylpent-2-enoxy)methyl]-4-methylpent-2-enoic acid
CID 141341490
(E)-2-ethyl-4-methylpent-2-enal
CID 5463085
2,6-dimethyl-4-propan-2-ylhept-3-ene
CID 123759712
(E)-4-methyl-2-propanoylpent-2-enenitrile
CID 134386324
6-hydroxy-2-(2-methylpropylidene)hexanoic acid
CID 54328583
2-(2-phosphonopropylidene)propanedioic acid
CID 175011803
1-hydroxy-4-methyl-1-oxo-2-(sulfinatoamino)pent-2-ene
CID 57291790
(E)-3-(carboxymethyl)-5-methyl-2-oxohex-3-enoate
CID 140698683

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-4-methylpent-2-enoic acid?
The IUPAC name of 2-(2-bromoacetyl)-4-methylpent-2-enoic acid (CID 57153782) is 2-(2-bromoacetyl)-4-methylpent-2-enoic acid.
What is the SMILES notation for 2-(2-bromoacetyl)-4-methylpent-2-enoic acid?
The canonical SMILES for 2-(2-bromoacetyl)-4-methylpent-2-enoic acid is CC(C)C=C(C(=O)O)C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-4-methylpent-2-enoic acid?
The InChIKey is YZYHLMWIBHJGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO3/c1-5(2)3-6(8(11)12)7(10)4-9/h3,5H,4H2,1-2H3,(H,11,12).
What are the key properties of 2-(2-bromoacetyl)-4-methylpent-2-enoic acid?
2-(2-bromoacetyl)-4-methylpent-2-enoic acid has a molecular weight of 235.08 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-4-methylpent-2-enoic acid is sourced from PubChem (CID 57153782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).