hydroxymethyl 2-bromo-2-methylpropanoate

C5H9BrO3 — CID 23575450

IUPAChydroxymethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCO
InChIInChI=1S/C5H9BrO3/c1-5(2,6)4(8)9-3-7/h7H,3H2,1-2H3
InChIKeyPMKQTNAHDODGQN-UHFFFAOYSA-N
MW197.03 g/mol
LogP0.65
Rot. Bonds2

About hydroxymethyl 2-bromo-2-methylpropanoate

hydroxymethyl 2-bromo-2-methylpropanoate (PubChem CID 23575450) has the molecular formula C5H9BrO3 and a molecular weight of 197.03 g/mol. Its IUPAC name is hydroxymethyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Namehydroxymethyl 2-bromo-2-methylpropanoate
PubChem CID23575450
Molecular FormulaC5H9BrO3
Molecular Weight197.03 g/mol
Exact Mass195.97
IUPAC Namehydroxymethyl 2-bromo-2-methylpropanoate
SMILESCC(C)(Br)C(=O)OCO
InChIInChI=1S/C5H9BrO3/c1-5(2,6)4(8)9-3-7/h7H,3H2,1-2H3
InChIKeyPMKQTNAHDODGQN-UHFFFAOYSA-N
XLogP0.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.03
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] 2-bromo-2-methylpropanoate
CID 20815901
4-(2-bromo-2-methylpropanoyl)oxy-3-[(2-bromo-2-methylpropanoyl)oxymethyl]butanoic acid
CID 87324997
2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
CID 102204004
(2-bromo-2-methylpropanoyl)oxymethylphosphonic acid
CID 90190255
[2-[(2-bromo-2-methylpropanoyl)oxymethylamino]ethylamino]methyl 2-bromo-2-methylpropanoate
CID 20815853
3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoic acid
CID 20815886
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
3-methylbut-2-enyl 2-bromo-2-methylpropanoate
CID 44514814
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
2-[2-(2-bromo-2-methylpropanoyl)oxyethyl-methylamino]ethyl 2-bromo-2-methylpropanoate
CID 102025529
undecyl 2-bromo-2-methylpropanoate
CID 87551125

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-bromo-2-methylpropanoate?
The IUPAC name of hydroxymethyl 2-bromo-2-methylpropanoate (CID 23575450) is hydroxymethyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for hydroxymethyl 2-bromo-2-methylpropanoate?
The canonical SMILES for hydroxymethyl 2-bromo-2-methylpropanoate is CC(C)(Br)C(=O)OCO.
What is the InChIKey of hydroxymethyl 2-bromo-2-methylpropanoate?
The InChIKey is PMKQTNAHDODGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO3/c1-5(2,6)4(8)9-3-7/h7H,3H2,1-2H3.
What are the key properties of hydroxymethyl 2-bromo-2-methylpropanoate?
hydroxymethyl 2-bromo-2-methylpropanoate has a molecular weight of 197.03 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 23575450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).