methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate

C7H13BrO5 — CID 86130589

IUPACmethyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate
SMILESCOC(=O)C(Br)COCC(O)CO
InChIInChI=1S/C7H13BrO5/c1-12-7(11)6(8)4-13-3-5(10)2-9/h5-6,9-10H,2-4H2,1H3
InChIKeyVQCWFIUVGVGAGT-UHFFFAOYSA-N
MW257.08 g/mol
LogP-0.71
Rot. Bonds6

About methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate

methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate (PubChem CID 86130589) has the molecular formula C7H13BrO5 and a molecular weight of 257.08 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate
PubChem CID86130589
Molecular FormulaC7H13BrO5
Molecular Weight257.08 g/mol
Exact Mass255.99
IUPAC Namemethyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate
SMILESCOC(=O)C(Br)COCC(O)CO
InChIInChI=1S/C7H13BrO5/c1-12-7(11)6(8)4-13-3-5(10)2-9/h5-6,9-10H,2-4H2,1H3
InChIKeyVQCWFIUVGVGAGT-UHFFFAOYSA-N
XLogP-0.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
methyl 2-bromo-3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 104559740
methyl 2-bromo-3-[(E)-but-2-enoxy]propanoate
CID 81092651
3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
2,3-dihydroxypropyl (3R)-4-(2,3-dihydroxypropoxy)-3-hydroxybutanoate
CID 175521399
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
3-(2-amino-2-hydroxyethoxy)propane-1,2-diol
CID 87602858
methyl 2-bromo-4-oxobutanoate
CID 141401171
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1,2-diol
CID 88556608
N-[(2R)-2,3-dihydroxypropoxy]-2-methylpropanamide
CID 130438480
3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methylpropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 54295342

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate (CID 86130589) is methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate is COC(=O)C(Br)COCC(O)CO.
What is the InChIKey of methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate?
The InChIKey is VQCWFIUVGVGAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO5/c1-12-7(11)6(8)4-13-3-5(10)2-9/h5-6,9-10H,2-4H2,1H3.
What are the key properties of methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate?
methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate has a molecular weight of 257.08 g/mol, XLogP of -0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,3-dihydroxypropoxy)propanoate is sourced from PubChem (CID 86130589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).