[(2S)-3-chloro-2-hydroxypropyl] propanoate

C6H11ClO3 — CID 55301855

IUPAC[(2S)-3-chloro-2-hydroxypropyl] propanoate
SMILESCCC(=O)OC[C@H](O)CCl
InChIInChI=1S/C6H11ClO3/c1-2-6(9)10-4-5(8)3-7/h5,8H,2-4H2,1H3/t5-/m1/s1
InChIKeyIJNXYIMSYMLTGR-RXMQYKEDSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds4

About [(2S)-3-chloro-2-hydroxypropyl] propanoate

[(2S)-3-chloro-2-hydroxypropyl] propanoate (PubChem CID 55301855) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is [(2S)-3-chloro-2-hydroxypropyl] propanoate.

Molecular Properties

Compound Name[(2S)-3-chloro-2-hydroxypropyl] propanoate
PubChem CID55301855
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name[(2S)-3-chloro-2-hydroxypropyl] propanoate
SMILESCCC(=O)OC[C@H](O)CCl
InChIInChI=1S/C6H11ClO3/c1-2-6(9)10-4-5(8)3-7/h5,8H,2-4H2,1H3/t5-/m1/s1
InChIKeyIJNXYIMSYMLTGR-RXMQYKEDSA-N
XLogP0.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.54
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

3-Chloro-2-hydroxypropyl acetate
CID 98069
Methyl 3-chloro-2-hydroxypropanoate
CID 12870056
3-Chloro-2-hydroxypropyl pivaloate
CID 13130149
2-Hydroxyethyl-2-chloropropanoate
CID 14834700
3-Chloropropyl 2-hydroxypropanoate
CID 55302780
Ethylene glycol mono-2-fluoro-3-chloropropionate
CID 129808310
[(2R)-3-chloro-2-hydroxypropyl] acetate
CID 9815237
Ethyl 3-chloro-2-hydroxypropanoate
CID 12870054
1-Chloro-3-hydroxypropan-2-yl acetate
CID 15916401
[(2R)-1-chloro-3-hydroxypropan-2-yl] acetate
CID 55303783
Acetic acid;3-chloropropane-1,2-diol
CID 71360142
1-Chloro-3-methoxypropan-2-yl acetate
CID 55301299

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-chloro-2-hydroxypropyl] propanoate?
The IUPAC name of [(2S)-3-chloro-2-hydroxypropyl] propanoate (CID 55301855) is [(2S)-3-chloro-2-hydroxypropyl] propanoate.
What is the SMILES notation for [(2S)-3-chloro-2-hydroxypropyl] propanoate?
The canonical SMILES for [(2S)-3-chloro-2-hydroxypropyl] propanoate is CCC(=O)OC[C@H](O)CCl.
What is the InChIKey of [(2S)-3-chloro-2-hydroxypropyl] propanoate?
The InChIKey is IJNXYIMSYMLTGR-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-2-6(9)10-4-5(8)3-7/h5,8H,2-4H2,1H3/t5-/m1/s1.
What are the key properties of [(2S)-3-chloro-2-hydroxypropyl] propanoate?
[(2S)-3-chloro-2-hydroxypropyl] propanoate has a molecular weight of 166.60 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-chloro-2-hydroxypropyl] propanoate is sourced from PubChem (CID 55301855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).