propyl 4-bromo-2-hydroxybutanoate

C7H13BrO3 — CID 54121081

IUPACpropyl 4-bromo-2-hydroxybutanoate
SMILESCCCOC(=O)C(O)CCBr
InChIInChI=1S/C7H13BrO3/c1-2-5-11-7(10)6(9)3-4-8/h6,9H,2-5H2,1H3
InChIKeyNNSYFXRSCXORIP-UHFFFAOYSA-N
MW225.08 g/mol
LogP1.09
Rot. Bonds5

About propyl 4-bromo-2-hydroxybutanoate

propyl 4-bromo-2-hydroxybutanoate (PubChem CID 54121081) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is propyl 4-bromo-2-hydroxybutanoate.

Molecular Properties

Compound Namepropyl 4-bromo-2-hydroxybutanoate
PubChem CID54121081
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Namepropyl 4-bromo-2-hydroxybutanoate
SMILESCCCOC(=O)C(O)CCBr
InChIInChI=1S/C7H13BrO3/c1-2-5-11-7(10)6(9)3-4-8/h6,9H,2-5H2,1H3
InChIKeyNNSYFXRSCXORIP-UHFFFAOYSA-N
XLogP1.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 51.09
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

methyl 4-bromo-2-hydroxybutanoate
CID 19019154
CID 175808043
CID 175808043
dipropyl (2R)-2-hydroxypentanedioate
CID 101034397
dipropyl 2-hydroxypentanedioate
CID 141161532
propyl 2,3-dibromopropanoate
CID 522726
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl 2-bromo-2-fluoroacetate
CID 134352619
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946

Frequently Asked Questions

What is the IUPAC name of propyl 4-bromo-2-hydroxybutanoate?
The IUPAC name of propyl 4-bromo-2-hydroxybutanoate (CID 54121081) is propyl 4-bromo-2-hydroxybutanoate.
What is the SMILES notation for propyl 4-bromo-2-hydroxybutanoate?
The canonical SMILES for propyl 4-bromo-2-hydroxybutanoate is CCCOC(=O)C(O)CCBr.
What is the InChIKey of propyl 4-bromo-2-hydroxybutanoate?
The InChIKey is NNSYFXRSCXORIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-2-5-11-7(10)6(9)3-4-8/h6,9H,2-5H2,1H3.
What are the key properties of propyl 4-bromo-2-hydroxybutanoate?
propyl 4-bromo-2-hydroxybutanoate has a molecular weight of 225.08 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-bromo-2-hydroxybutanoate is sourced from PubChem (CID 54121081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).