2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid

C13H17BrO4 — CID 171860845

IUPAC2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C13H17BrO4/c1-13(2,12(17)18)9-5-3-8(4-6-9)11(16)10(15)7-14/h3-6,10-11,15-16H,7H2,1-2H3,(H,17,18)
InChIKeyFOMYIMRAXOJAMT-UHFFFAOYSA-N
MW317.18 g/mol
LogP1.84
Rot. Bonds5

About 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid

2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid (PubChem CID 171860845) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid
PubChem CID171860845
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C13H17BrO4/c1-13(2,12(17)18)9-5-3-8(4-6-9)11(16)10(15)7-14/h3-6,10-11,15-16H,7H2,1-2H3,(H,17,18)
InChIKeyFOMYIMRAXOJAMT-UHFFFAOYSA-N
XLogP1.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171858801
2-[4-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]-2-methylpropanoic acid
CID 171856785
4-(3-bromo-1,2-dihydroxypropyl)benzamide
CID 171860109
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
CID 171860298
4-(4-tert-butylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65298089
2-[4-(3-bromo-1,2-dihydroxypropyl)-2-methoxyphenyl]acetic acid
CID 171860878
2-bromo-1-(4-tert-butylphenyl)ethanol
CID 79021934
2-[4-[4-(2-carboxypropan-2-yl)phenyl]iodanuidylphenyl]-2-methylpropanoic acid
CID 140670155
(1S)-2-bromo-1-(4-tert-butylphenyl)ethanol
CID 83000693

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid (CID 171860845) is 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(C(O)C(O)CBr)cc1.
What is the InChIKey of 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid?
The InChIKey is FOMYIMRAXOJAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-13(2,12(17)18)9-5-3-8(4-6-9)11(16)10(15)7-14/h3-6,10-11,15-16H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid?
2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid has a molecular weight of 317.18 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 171860845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).