2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate

C60H102Br6O24 — CID 139211788

IUPAC2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br
InChIInChI=1S/6C10H17BrO4/c6*1-7(2)8(12)14-5-6-15-9(13)10(3,4)11/h6*7H,5-6H2,1-4H3
InChIKeyQJJSGADLTNIVLE-UHFFFAOYSA-N
MW1686.88 g/mol
LogP11.41
Rot. Bonds30

About 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate

2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate (PubChem CID 139211788) has the molecular formula C60H102Br6O24 and a molecular weight of 1686.88 g/mol. Its IUPAC name is 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate
PubChem CID139211788
Molecular FormulaC60H102Br6O24
Molecular Weight1686.88 g/mol
Exact Mass1680.19
IUPAC Name2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate
SMILESCC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br
InChIInChI=1S/6C10H17BrO4/c6*1-7(2)8(12)14-5-6-15-9(13)10(3,4)11/h6*7H,5-6H2,1-4H3
InChIKeyQJJSGADLTNIVLE-UHFFFAOYSA-N
XLogP11.41
TPSA315.60 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001686.88
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate?
The IUPAC name of 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate (CID 139211788) is 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate is CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.CC(C)C(=O)OCCOC(=O)C(C)(C)Br.
What is the InChIKey of 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate?
The InChIKey is QJJSGADLTNIVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H17BrO4/c6*1-7(2)8(12)14-5-6-15-9(13)10(3,4)11/h6*7H,5-6H2,1-4H3.
What are the key properties of 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate?
2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate has a molecular weight of 1686.88 g/mol, XLogP of 11.41, 30 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyloxy)ethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 139211788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).