3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid

C13H20Br2O6 — CID 20815886

IUPAC3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid
SMILESCC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)O
InChIInChI=1S/C13H20Br2O6/c1-11(2,14)9(18)20-6-13(5,8(16)17)7-21-10(19)12(3,4)15/h6-7H2,1-5H3,(H,16,17)
InChIKeyRUJXNMBCLDFVSU-UHFFFAOYSA-N
MW432.11 g/mol
LogP2.51
Rot. Bonds7

About 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid

3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid (PubChem CID 20815886) has the molecular formula C13H20Br2O6 and a molecular weight of 432.11 g/mol. Its IUPAC name is 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid
PubChem CID20815886
Molecular FormulaC13H20Br2O6
Molecular Weight432.11 g/mol
Exact Mass429.96
IUPAC Name3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid
SMILESCC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)O
InChIInChI=1S/C13H20Br2O6/c1-11(2,14)9(18)20-6-13(5,8(16)17)7-21-10(19)12(3,4)15/h6-7H2,1-5H3,(H,16,17)
InChIKeyRUJXNMBCLDFVSU-UHFFFAOYSA-N
XLogP2.51
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.11
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate
CID 20815901
fluoromethyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
CID 130438606
hydroxymethyl 2-bromo-2-methylpropanoate
CID 23575450
(2,5-dihydroxypyrrol-1-yl) 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoate
CID 123778443
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
2-methyl-3-(3-sulfanylpropanoyloxy)-2-(3-sulfanylpropanoyloxymethyl)propanoic acid
CID 3017743
2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
CID 102204004
(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid
CID 90190255
2,2,4,4,4-pentafluorobutyl 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-hydroxy-2-methylpropanoate
CID 122498779
2-bromo-2-methylpropanoic acid
CID 159388254
2-[[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-[2-carboxy-3-(2-carboxy-3-methoxy-2-methylpropyl)peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxy-2-methylpropyl]peroxymethyl]-3-methoxy-2-methylpropanoic acid
CID 58114775

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid?
The IUPAC name of 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid (CID 20815886) is 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid?
The canonical SMILES for 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid is CC(C)(Br)C(=O)OCC(C)(COC(=O)C(C)(C)Br)C(=O)O.
What is the InChIKey of 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid?
The InChIKey is RUJXNMBCLDFVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Br2O6/c1-11(2,14)9(18)20-6-13(5,8(16)17)7-21-10(19)12(3,4)15/h6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid?
3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid has a molecular weight of 432.11 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid is sourced from PubChem (CID 20815886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).