2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid

C12H13BrO2 — CID 102639410

IUPAC2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid
SMILESC=CC(C)(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H13BrO2/c1-3-12(2,11(14)15)8-9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3,(H,14,15)
InChIKeyZNVNLWKPGWTUOC-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.27
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid

2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid (PubChem CID 102639410) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid
PubChem CID102639410
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid
SMILESC=CC(C)(Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H13BrO2/c1-3-12(2,11(14)15)8-9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3,(H,14,15)
InChIKeyZNVNLWKPGWTUOC-UHFFFAOYSA-N
XLogP3.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
2-[(4-methoxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639505
2-[(3-hydroxyphenyl)methyl]-2-methylbut-3-enoic acid
CID 102639732
2-[(2-bromo-4-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639583
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625
3-(4-bromophenyl)-2-hydroxy-2-methylpropanal
CID 66037437
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
CID 170340891
3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
CID 67305906
2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640528
3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid?
The IUPAC name of 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid (CID 102639410) is 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid is C=CC(C)(Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid?
The InChIKey is ZNVNLWKPGWTUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-12(2,11(14)15)8-9-4-6-10(13)7-5-9/h3-7H,1,8H2,2H3,(H,14,15).
What are the key properties of 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid?
2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid has a molecular weight of 269.14 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-2-methylbut-3-enoic acid is sourced from PubChem (CID 102639410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).