2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate

C9H17BrO3 — CID 139975493

IUPAC2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate
SMILESCC(C)(C)COC(=O)CC(O)CBr
InChIInChI=1S/C9H17BrO3/c1-9(2,3)6-13-8(12)4-7(11)5-10/h7,11H,4-6H2,1-3H3
InChIKeyOGZQNODGYNQQBM-UHFFFAOYSA-N
MW253.14 g/mol
LogP1.72
Rot. Bonds4

About 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate

2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate (PubChem CID 139975493) has the molecular formula C9H17BrO3 and a molecular weight of 253.14 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate
PubChem CID139975493
Molecular FormulaC9H17BrO3
Molecular Weight253.14 g/mol
Exact Mass252.04
IUPAC Name2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate
SMILESCC(C)(C)COC(=O)CC(O)CBr
InChIInChI=1S/C9H17BrO3/c1-9(2,3)6-13-8(12)4-7(11)5-10/h7,11H,4-6H2,1-3H3
InChIKeyOGZQNODGYNQQBM-UHFFFAOYSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate?
The IUPAC name of 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate (CID 139975493) is 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate.
What is the SMILES notation for 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate?
The canonical SMILES for 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate is CC(C)(C)COC(=O)CC(O)CBr.
What is the InChIKey of 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate?
The InChIKey is OGZQNODGYNQQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO3/c1-9(2,3)6-13-8(12)4-7(11)5-10/h7,11H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate?
2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate has a molecular weight of 253.14 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-bromo-3-hydroxybutanoate is sourced from PubChem (CID 139975493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).