(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate

C9H12Br2O11 — CID 87225444

IUPAC(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate
SMILESCC(C)(CO)C(Br)OBr.O=C(O)OC(=O)OC(=O)OC(=O)O
InChIInChI=1S/C5H10Br2O2.C4H2O9/c1-5(2,3-8)4(6)9-7;5-1(6)11-3(9)13-4(10)12-2(7)8/h4,8H,3H2,1-2H3;(H,5,6)(H,7,8)
InChIKeyAYQDOWJDRMBPSQ-UHFFFAOYSA-N
MW455.99 g/mol
LogP2.68
Rot. Bonds3

About (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate

(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate (PubChem CID 87225444) has the molecular formula C9H12Br2O11 and a molecular weight of 455.99 g/mol. Its IUPAC name is (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate.

Molecular Properties

Compound Name(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate
PubChem CID87225444
Molecular FormulaC9H12Br2O11
Molecular Weight455.99 g/mol
Exact Mass453.87
IUPAC Name(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate
SMILESCC(C)(CO)C(Br)OBr.O=C(O)OC(=O)OC(=O)OC(=O)O
InChIInChI=1S/C5H10Br2O2.C4H2O9/c1-5(2,3-8)4(6)9-7;5-1(6)11-3(9)13-4(10)12-2(7)8/h4,8H,3H2,1-2H3;(H,5,6)(H,7,8)
InChIKeyAYQDOWJDRMBPSQ-UHFFFAOYSA-N
XLogP2.68
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate?
The IUPAC name of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate (CID 87225444) is (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate.
What is the SMILES notation for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate?
The canonical SMILES for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate is CC(C)(CO)C(Br)OBr.O=C(O)OC(=O)OC(=O)OC(=O)O.
What is the InChIKey of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate?
The InChIKey is AYQDOWJDRMBPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2.C4H2O9/c1-5(2,3-8)4(6)9-7;5-1(6)11-3(9)13-4(10)12-2(7)8/h4,8H,3H2,1-2H3;(H,5,6)(H,7,8).
What are the key properties of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate?
(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate has a molecular weight of 455.99 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;carboxy carboxyoxycarbonyl carbonate is sourced from PubChem (CID 87225444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).