[(2R)-1-chloro-3-hydroxypropan-2-yl] acetate

C5H9ClO3 — CID 55303783

IUPAC[(2R)-1-chloro-3-hydroxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](CO)CCl
InChIInChI=1S/C5H9ClO3/c1-4(8)9-5(2-6)3-7/h5,7H,2-3H2,1H3/t5-/m0/s1
InChIKeyQPCNCKCFJLHLQL-YFKPBYRVSA-N
MW152.58 g/mol
LogP0.15
Rot. Bonds3

About [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate

[(2R)-1-chloro-3-hydroxypropan-2-yl] acetate (PubChem CID 55303783) has the molecular formula C5H9ClO3 and a molecular weight of 152.58 g/mol. Its IUPAC name is [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-1-chloro-3-hydroxypropan-2-yl] acetate
PubChem CID55303783
Molecular FormulaC5H9ClO3
Molecular Weight152.58 g/mol
Exact Mass152.02
IUPAC Name[(2R)-1-chloro-3-hydroxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](CO)CCl
InChIInChI=1S/C5H9ClO3/c1-4(8)9-5(2-6)3-7/h5,7H,2-3H2,1H3/t5-/m0/s1
InChIKeyQPCNCKCFJLHLQL-YFKPBYRVSA-N
XLogP0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate?
The IUPAC name of [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate (CID 55303783) is [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate.
What is the SMILES notation for [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate?
The canonical SMILES for [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate is CC(=O)O[C@H](CO)CCl.
What is the InChIKey of [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate?
The InChIKey is QPCNCKCFJLHLQL-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9ClO3/c1-4(8)9-5(2-6)3-7/h5,7H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate?
[(2R)-1-chloro-3-hydroxypropan-2-yl] acetate has a molecular weight of 152.58 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-chloro-3-hydroxypropan-2-yl] acetate is sourced from PubChem (CID 55303783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).