2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid

C14H17BrO4 — CID 122472796

IUPAC2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid
SMILESCC(C)(C)c1ccc(CC(C(=O)O)C(=O)O)c(Br)c1
InChIInChI=1S/C14H17BrO4/c1-14(2,3)9-5-4-8(11(15)7-9)6-10(12(16)17)13(18)19/h4-5,7,10H,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyAQAVTKRGSJGDDD-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.07
Rot. Bonds4

About 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid

2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid (PubChem CID 122472796) has the molecular formula C14H17BrO4 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid
PubChem CID122472796
Molecular FormulaC14H17BrO4
Molecular Weight329.19 g/mol
Exact Mass328.03
IUPAC Name2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid
SMILESCC(C)(C)c1ccc(CC(C(=O)O)C(=O)O)c(Br)c1
InChIInChI=1S/C14H17BrO4/c1-14(2,3)9-5-4-8(11(15)7-9)6-10(12(16)17)13(18)19/h4-5,7,10H,6H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyAQAVTKRGSJGDDD-UHFFFAOYSA-N
XLogP3.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-tert-butylphenyl)methyl-triphenylphosphanium bromide
CID 11226851
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
5-tert-butyl-2-(carboxymethyl)benzoic acid
CID 58860391
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
2-amino-3-(2-bromo-4-methoxyphenyl)propanoic acid
CID 82626061
2-acetamido-3-(2,4-dibromophenyl)propanoic acid
CID 167731368
2-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]propanedioic acid
CID 170895454
2-[(2-bromo-4-tert-butylphenoxy)methyl]benzoic acid
CID 22680482
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
(2R)-2-[(4-tert-butyl-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 167862524
3-(2-bromo-4-fluorophenyl)-2-(3-methylphenyl)propanoic acid
CID 79437082

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid (CID 122472796) is 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid is CC(C)(C)c1ccc(CC(C(=O)O)C(=O)O)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid?
The InChIKey is AQAVTKRGSJGDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4/c1-14(2,3)9-5-4-8(11(15)7-9)6-10(12(16)17)13(18)19/h4-5,7,10H,6H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid?
2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid has a molecular weight of 329.19 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-tert-butylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 122472796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).