ethyl 3-bromo-2-hydroxypentanoate

C7H13BrO3 — CID 11096261

IUPACethyl 3-bromo-2-hydroxypentanoate
SMILESCCOC(=O)C(O)C(Br)CC
InChIInChI=1S/C7H13BrO3/c1-3-5(8)6(9)7(10)11-4-2/h5-6,9H,3-4H2,1-2H3
InChIKeyWGNZIQBPFRYTCR-UHFFFAOYSA-N
MW225.08 g/mol
LogP1.08
Rot. Bonds4

About ethyl 3-bromo-2-hydroxypentanoate

ethyl 3-bromo-2-hydroxypentanoate (PubChem CID 11096261) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is ethyl 3-bromo-2-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 3-bromo-2-hydroxypentanoate
PubChem CID11096261
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Nameethyl 3-bromo-2-hydroxypentanoate
SMILESCCOC(=O)C(O)C(Br)CC
InChIInChI=1S/C7H13BrO3/c1-3-5(8)6(9)7(10)11-4-2/h5-6,9H,3-4H2,1-2H3
InChIKeyWGNZIQBPFRYTCR-UHFFFAOYSA-N
XLogP1.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-bromo-2-hydroxyacetate
CID 57173380
diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate
CID 171755854
ethyl 2-hydroxybutanoate
CID 521365
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 2-bromo-2-sulfanylacetate
CID 87714166
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate
CID 101037342
ethyl 2-hydroxy-3-phenylpentanoate
CID 66289618
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
ethane;ethyl 3-amino-2-hydroxyhexanoate
CID 143089421

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-hydroxypentanoate?
The IUPAC name of ethyl 3-bromo-2-hydroxypentanoate (CID 11096261) is ethyl 3-bromo-2-hydroxypentanoate.
What is the SMILES notation for ethyl 3-bromo-2-hydroxypentanoate?
The canonical SMILES for ethyl 3-bromo-2-hydroxypentanoate is CCOC(=O)C(O)C(Br)CC.
What is the InChIKey of ethyl 3-bromo-2-hydroxypentanoate?
The InChIKey is WGNZIQBPFRYTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-3-5(8)6(9)7(10)11-4-2/h5-6,9H,3-4H2,1-2H3.
What are the key properties of ethyl 3-bromo-2-hydroxypentanoate?
ethyl 3-bromo-2-hydroxypentanoate has a molecular weight of 225.08 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-hydroxypentanoate is sourced from PubChem (CID 11096261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).