(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid

C8H14Br2O4 — CID 88684882

IUPAC(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)(CO)C(Br)OBr
InChIInChI=1S/C5H10Br2O2.C3H4O2/c1-5(2,3-8)4(6)9-7;1-2-3(4)5/h4,8H,3H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyDTHTZPUDBUUACP-UHFFFAOYSA-N
MW334.00 g/mol
LogP2.31
Rot. Bonds4

About (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid

(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid (PubChem CID 88684882) has the molecular formula C8H14Br2O4 and a molecular weight of 334.00 g/mol. Its IUPAC name is (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid.

Molecular Properties

Compound Name(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid
PubChem CID88684882
Molecular FormulaC8H14Br2O4
Molecular Weight334.00 g/mol
Exact Mass331.93
IUPAC Name(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid
SMILESC=CC(=O)O.CC(C)(CO)C(Br)OBr
InChIInChI=1S/C5H10Br2O2.C3H4O2/c1-5(2,3-8)4(6)9-7;1-2-3(4)5/h4,8H,3H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyDTHTZPUDBUUACP-UHFFFAOYSA-N
XLogP2.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.00
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid?
The IUPAC name of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid (CID 88684882) is (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid.
What is the SMILES notation for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid?
The canonical SMILES for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid is C=CC(=O)O.CC(C)(CO)C(Br)OBr.
What is the InChIKey of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid?
The InChIKey is DTHTZPUDBUUACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Br2O2.C3H4O2/c1-5(2,3-8)4(6)9-7;1-2-3(4)5/h4,8H,3H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid?
(1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid has a molecular weight of 334.00 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromo-3-hydroxy-2,2-dimethylpropyl) hypobromite;prop-2-enoic acid is sourced from PubChem (CID 88684882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).