propyl 3-chloro-2-hydroxypropanoate

C6H11ClO3 — CID 12870053

IUPACpropyl 3-chloro-2-hydroxypropanoate
SMILESCCCOC(=O)C(O)CCl
InChIInChI=1S/C6H11ClO3/c1-2-3-10-6(9)5(8)4-7/h5,8H,2-4H2,1H3
InChIKeyIDCXTXRJLZAGDF-UHFFFAOYSA-N
MW166.60 g/mol
LogP0.54
Rot. Bonds4

About propyl 3-chloro-2-hydroxypropanoate

propyl 3-chloro-2-hydroxypropanoate (PubChem CID 12870053) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is propyl 3-chloro-2-hydroxypropanoate.

Molecular Properties

Compound Namepropyl 3-chloro-2-hydroxypropanoate
PubChem CID12870053
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Namepropyl 3-chloro-2-hydroxypropanoate
SMILESCCCOC(=O)C(O)CCl
InChIInChI=1S/C6H11ClO3/c1-2-3-10-6(9)5(8)4-7/h5,8H,2-4H2,1H3
InChIKeyIDCXTXRJLZAGDF-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': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 3-chloro-2-hydroxypropanoate?
The IUPAC name of propyl 3-chloro-2-hydroxypropanoate (CID 12870053) is propyl 3-chloro-2-hydroxypropanoate.
What is the SMILES notation for propyl 3-chloro-2-hydroxypropanoate?
The canonical SMILES for propyl 3-chloro-2-hydroxypropanoate is CCCOC(=O)C(O)CCl.
What is the InChIKey of propyl 3-chloro-2-hydroxypropanoate?
The InChIKey is IDCXTXRJLZAGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-2-3-10-6(9)5(8)4-7/h5,8H,2-4H2,1H3.
What are the key properties of propyl 3-chloro-2-hydroxypropanoate?
propyl 3-chloro-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 propyl 3-chloro-2-hydroxypropanoate is sourced from PubChem (CID 12870053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).