1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate

C12H20Br2O4 — CID 141160624

IUPAC1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate
SMILESCCCC(OC(=O)C(C)(C)Br)OC(=O)C(C)(C)Br
InChIInChI=1S/C12H20Br2O4/c1-6-7-8(17-9(15)11(2,3)13)18-10(16)12(4,5)14/h8H,6-7H2,1-5H3
InChIKeyOYNBGVYOIXLTKG-UHFFFAOYSA-N
MW388.10 g/mol
LogP3.55
Rot. Bonds6

About 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate

1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate (PubChem CID 141160624) has the molecular formula C12H20Br2O4 and a molecular weight of 388.10 g/mol. Its IUPAC name is 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate
PubChem CID141160624
Molecular FormulaC12H20Br2O4
Molecular Weight388.10 g/mol
Exact Mass385.97
IUPAC Name1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate
SMILESCCCC(OC(=O)C(C)(C)Br)OC(=O)C(C)(C)Br
InChIInChI=1S/C12H20Br2O4/c1-6-7-8(17-9(15)11(2,3)13)18-10(16)12(4,5)14/h8H,6-7H2,1-5H3
InChIKeyOYNBGVYOIXLTKG-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-methyl-2-sulfanylpropanoyl)oxybutyl 2-methyl-2-sulfanylpropanoate
CID 87208310
1-aminopentyl 2-bromo-2-methylpropanoate
CID 89037828
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
(1-chloro-3-dimethylsilylpropyl) 2-bromo-2-methylpropanoate
CID 154431438
1-(4-sulfanylpentanoyloxy)butyl 4-sulfanylpentanoate
CID 87208268
hydroxymethyl 2-bromo-2-methylpropanoate
CID 23575450
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
[1-(1,3-dioxetan-2-yl)-1-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-bromo-2-methylpropanoate
CID 66791701
hex-1-en-3-yl 2,2,2-tribromoacetate
CID 21040701
2-butanoyloxyethyl 2-bromo-2-methylpropanoate
CID 177392041
[(2S)-pentan-2-yl] 2,2,3-trimethylbutanoate
CID 156672782

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate?
The IUPAC name of 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate (CID 141160624) is 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate is CCCC(OC(=O)C(C)(C)Br)OC(=O)C(C)(C)Br.
What is the InChIKey of 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate?
The InChIKey is OYNBGVYOIXLTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br2O4/c1-6-7-8(17-9(15)11(2,3)13)18-10(16)12(4,5)14/h8H,6-7H2,1-5H3.
What are the key properties of 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate?
1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate has a molecular weight of 388.10 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 141160624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).