3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid

C11H14Br2O6 — CID 155786591

IUPAC3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid
SMILESO=C(CBr)OC1CC(OC(=O)CBr)CC(C(=O)O)C1
InChIInChI=1S/C11H14Br2O6/c12-4-9(14)18-7-1-6(11(16)17)2-8(3-7)19-10(15)5-13/h6-8H,1-5H2,(H,16,17)
InChIKeyXNJJSNVSBANVHZ-UHFFFAOYSA-N
MW402.04 g/mol
LogP1.48
Rot. Bonds5

About 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid

3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 155786591) has the molecular formula C11H14Br2O6 and a molecular weight of 402.04 g/mol. Its IUPAC name is 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID155786591
Molecular FormulaC11H14Br2O6
Molecular Weight402.04 g/mol
Exact Mass399.92
IUPAC Name3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid
SMILESO=C(CBr)OC1CC(OC(=O)CBr)CC(C(=O)O)C1
InChIInChI=1S/C11H14Br2O6/c12-4-9(14)18-7-1-6(11(16)17)2-8(3-7)19-10(15)5-13/h6-8H,1-5H2,(H,16,17)
InChIKeyXNJJSNVSBANVHZ-UHFFFAOYSA-N
XLogP1.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid (CID 155786591) is 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid is O=C(CBr)OC1CC(OC(=O)CBr)CC(C(=O)O)C1.
What is the InChIKey of 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is XNJJSNVSBANVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O6/c12-4-9(14)18-7-1-6(11(16)17)2-8(3-7)19-10(15)5-13/h6-8H,1-5H2,(H,16,17).
What are the key properties of 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid?
3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 402.04 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-bromoacetyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155786591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).