2-bromo-3-methyl-3-phenylmethoxybutanoic acid

C12H15BrO3 — CID 129074020

IUPAC2-bromo-3-methyl-3-phenylmethoxybutanoic acid
SMILESCC(C)(OCc1ccccc1)C(Br)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-12(2,10(13)11(14)15)16-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,15)
InChIKeyOCCAZWHOZVRQOJ-UHFFFAOYSA-N
MW287.15 g/mol
LogP2.83
Rot. Bonds5

About 2-bromo-3-methyl-3-phenylmethoxybutanoic acid

2-bromo-3-methyl-3-phenylmethoxybutanoic acid (PubChem CID 129074020) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-bromo-3-methyl-3-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name2-bromo-3-methyl-3-phenylmethoxybutanoic acid
PubChem CID129074020
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-bromo-3-methyl-3-phenylmethoxybutanoic acid
SMILESCC(C)(OCc1ccccc1)C(Br)C(=O)O
InChIInChI=1S/C12H15BrO3/c1-12(2,10(13)11(14)15)16-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,15)
InChIKeyOCCAZWHOZVRQOJ-UHFFFAOYSA-N
XLogP2.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-methyl-3-phenylmethoxybutan-2-ol
CID 14003290
ethyl 2-hydroxy-2-phenylmethoxypropanoate
CID 18454908
(2S)-2,3,3-trimethyl-2-phenylmethoxybutanoic acid
CID 14683672
1,1-bis(phenylmethoxy)ethyl propanoate
CID 91309948
2-phenylmethoxy-2-propan-2-ylpropanedioic acid
CID 21275279
2-methyl-2-phenylmethoxybutanoic acid
CID 14683642
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
ethane;(2-methyl-2-phenylmethoxypropyl) 2-aminopropanoate
CID 156835864
(3-bromo-2,3-dimethylbutan-2-yl)oxymethylbenzene
CID 13234795
(E,2R,3R,6S)-3,6,7-trimethyl-7-phenylmethoxy-2-prop-1-en-2-yloct-4-enoic acid
CID 10404396
4-amino-4-bromo-2-phenylmethoxycarbonylpentanoic acid
CID 174603528
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-3-phenylmethoxybutanoic acid?
The IUPAC name of 2-bromo-3-methyl-3-phenylmethoxybutanoic acid (CID 129074020) is 2-bromo-3-methyl-3-phenylmethoxybutanoic acid.
What is the SMILES notation for 2-bromo-3-methyl-3-phenylmethoxybutanoic acid?
The canonical SMILES for 2-bromo-3-methyl-3-phenylmethoxybutanoic acid is CC(C)(OCc1ccccc1)C(Br)C(=O)O.
What is the InChIKey of 2-bromo-3-methyl-3-phenylmethoxybutanoic acid?
The InChIKey is OCCAZWHOZVRQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2,10(13)11(14)15)16-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-3-methyl-3-phenylmethoxybutanoic acid?
2-bromo-3-methyl-3-phenylmethoxybutanoic acid has a molecular weight of 287.15 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-3-phenylmethoxybutanoic acid is sourced from PubChem (CID 129074020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).