[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate

C9H17BrO4 — CID 20815901

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate
SMILESCC(CO)(CO)COC(=O)C(C)(C)Br
InChIInChI=1S/C9H17BrO4/c1-8(2,10)7(13)14-6-9(3,4-11)5-12/h11-12H,4-6H2,1-3H3
InChIKeyKWYCTERXQLPELO-UHFFFAOYSA-N
MW269.13 g/mol
LogP0.69
Rot. Bonds5

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate (PubChem CID 20815901) has the molecular formula C9H17BrO4 and a molecular weight of 269.13 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate
PubChem CID20815901
Molecular FormulaC9H17BrO4
Molecular Weight269.13 g/mol
Exact Mass268.03
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate
SMILESCC(CO)(CO)COC(=O)C(C)(C)Br
InChIInChI=1S/C9H17BrO4/c1-8(2,10)7(13)14-6-9(3,4-11)5-12/h11-12H,4-6H2,1-3H3
InChIKeyKWYCTERXQLPELO-UHFFFAOYSA-N
XLogP0.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate (CID 20815901) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate is CC(CO)(CO)COC(=O)C(C)(C)Br.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate?
The InChIKey is KWYCTERXQLPELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO4/c1-8(2,10)7(13)14-6-9(3,4-11)5-12/h11-12H,4-6H2,1-3H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate has a molecular weight of 269.13 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate is sourced from PubChem (CID 20815901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).