[3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate

C13H25BrO4 — CID 176968872

IUPAC[3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate
SMILESCC(C)(CBr)CC(C)(C)C(=O)OCC(CO)CO
InChIInChI=1S/C13H25BrO4/c1-12(2,9-14)8-13(3,4)11(17)18-7-10(5-15)6-16/h10,15-16H,5-9H2,1-4H3
InChIKeyLGWSUYUATIFHMT-UHFFFAOYSA-N
MW325.24 g/mol
LogP1.97
Rot. Bonds8

About [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate

[3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate (PubChem CID 176968872) has the molecular formula C13H25BrO4 and a molecular weight of 325.24 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate
PubChem CID176968872
Molecular FormulaC13H25BrO4
Molecular Weight325.24 g/mol
Exact Mass324.09
IUPAC Name[3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate
SMILESCC(C)(CBr)CC(C)(C)C(=O)OCC(CO)CO
InChIInChI=1S/C13H25BrO4/c1-12(2,9-14)8-13(3,4)11(17)18-7-10(5-15)6-16/h10,15-16H,5-9H2,1-4H3
InChIKeyLGWSUYUATIFHMT-UHFFFAOYSA-N
XLogP1.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 51.97
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)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate (CID 176968872) is [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate is CC(C)(CBr)CC(C)(C)C(=O)OCC(CO)CO.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate?
The InChIKey is LGWSUYUATIFHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrO4/c1-12(2,9-14)8-13(3,4)11(17)18-7-10(5-15)6-16/h10,15-16H,5-9H2,1-4H3.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate?
[3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate has a molecular weight of 325.24 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)propyl] 5-bromo-2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 176968872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).