3-chloropropyl 2-hydroxypropanoate

C6H11ClO3 — CID 55302780

IUPAC3-chloropropyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCCCl
InChIInChI=1S/C6H11ClO3/c1-5(8)6(9)10-4-2-3-7/h5,8H,2-4H2,1H3
InChIKeyHZIUDFKZVFTJDP-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds4

About 3-chloropropyl 2-hydroxypropanoate

3-chloropropyl 2-hydroxypropanoate (PubChem CID 55302780) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is 3-chloropropyl 2-hydroxypropanoate.

Molecular Properties

Compound Name3-chloropropyl 2-hydroxypropanoate
PubChem CID55302780
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name3-chloropropyl 2-hydroxypropanoate
SMILESCC(O)C(=O)OCCCCl
InChIInChI=1S/C6H11ClO3/c1-5(8)6(9)10-4-2-3-7/h5,8H,2-4H2,1H3
InChIKeyHZIUDFKZVFTJDP-UHFFFAOYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 2-hydroxypropanoate?
The IUPAC name of 3-chloropropyl 2-hydroxypropanoate (CID 55302780) is 3-chloropropyl 2-hydroxypropanoate.
What is the SMILES notation for 3-chloropropyl 2-hydroxypropanoate?
The canonical SMILES for 3-chloropropyl 2-hydroxypropanoate is CC(O)C(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl 2-hydroxypropanoate?
The InChIKey is HZIUDFKZVFTJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-5(8)6(9)10-4-2-3-7/h5,8H,2-4H2,1H3.
What are the key properties of 3-chloropropyl 2-hydroxypropanoate?
3-chloropropyl 2-hydroxypropanoate 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 3-chloropropyl 2-hydroxypropanoate is sourced from PubChem (CID 55302780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).