propan-2-yl 3-chloro-2-oxopropanoate

C6H9ClO3 — CID 45120097

IUPACpropan-2-yl 3-chloro-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)CCl
InChIInChI=1S/C6H9ClO3/c1-4(2)10-6(9)5(8)3-7/h4H,3H2,1-2H3
InChIKeyRQOOVCWDDNTQMR-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.75
Rot. Bonds3

About propan-2-yl 3-chloro-2-oxopropanoate

propan-2-yl 3-chloro-2-oxopropanoate (PubChem CID 45120097) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is propan-2-yl 3-chloro-2-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-chloro-2-oxopropanoate
PubChem CID45120097
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Namepropan-2-yl 3-chloro-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)CCl
InChIInChI=1S/C6H9ClO3/c1-4(2)10-6(9)5(8)3-7/h4H,3H2,1-2H3
InChIKeyRQOOVCWDDNTQMR-UHFFFAOYSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.59
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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propan-2-yl 3-amino-2-ethyl-4-methylpent-2-enoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chloro-2-oxopropanoate?
The IUPAC name of propan-2-yl 3-chloro-2-oxopropanoate (CID 45120097) is propan-2-yl 3-chloro-2-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-chloro-2-oxopropanoate?
The canonical SMILES for propan-2-yl 3-chloro-2-oxopropanoate is CC(C)OC(=O)C(=O)CCl.
What is the InChIKey of propan-2-yl 3-chloro-2-oxopropanoate?
The InChIKey is RQOOVCWDDNTQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-4(2)10-6(9)5(8)3-7/h4H,3H2,1-2H3.
What are the key properties of propan-2-yl 3-chloro-2-oxopropanoate?
propan-2-yl 3-chloro-2-oxopropanoate has a molecular weight of 164.59 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chloro-2-oxopropanoate is sourced from PubChem (CID 45120097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).