3-chloropropyl 2-oxopropanoate

C6H9ClO3 — CID 55302945

IUPAC3-chloropropyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCCl
InChIInChI=1S/C6H9ClO3/c1-5(8)6(9)10-4-2-3-7/h2-4H2,1H3
InChIKeyILJMFIXBAPNBNE-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.75
Rot. Bonds4

About 3-chloropropyl 2-oxopropanoate

3-chloropropyl 2-oxopropanoate (PubChem CID 55302945) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is 3-chloropropyl 2-oxopropanoate.

Molecular Properties

Compound Name3-chloropropyl 2-oxopropanoate
PubChem CID55302945
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name3-chloropropyl 2-oxopropanoate
SMILESCC(=O)C(=O)OCCCCl
InChIInChI=1S/C6H9ClO3/c1-5(8)6(9)10-4-2-3-7/h2-4H2,1H3
InChIKeyILJMFIXBAPNBNE-UHFFFAOYSA-N
XLogP0.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
3-chloropropyl acetate;phosphane
CID 88684700
4-(3-chloropropylperoxy)butyl 2-methylprop-2-enoate
CID 20811190
3-chloropropyl 3-oxobutanoate
CID 10511540
8-chlorooctyl acetate
CID 527879
3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727216
12-chlorododec-7-ynyl acetate
CID 134994836
3-chloropropyl acetate;diethoxysilane
CID 159233162
sodium;hydride;2-sulfanylethyl 2-oxopropanoate
CID 173386827
6-chlorohexyl 2-methylprop-2-enoate;ethane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 86748899
2-(2-methylprop-2-enoyloxy)ethyl 6-(4-chlorobutanoyloxy)hexanoate
CID 102447588
ethyl 2-oxo(213C)propanoate
CID 71309469

Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 2-oxopropanoate?
The IUPAC name of 3-chloropropyl 2-oxopropanoate (CID 55302945) is 3-chloropropyl 2-oxopropanoate.
What is the SMILES notation for 3-chloropropyl 2-oxopropanoate?
The canonical SMILES for 3-chloropropyl 2-oxopropanoate is CC(=O)C(=O)OCCCCl.
What is the InChIKey of 3-chloropropyl 2-oxopropanoate?
The InChIKey is ILJMFIXBAPNBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-5(8)6(9)10-4-2-3-7/h2-4H2,1H3.
What are the key properties of 3-chloropropyl 2-oxopropanoate?
3-chloropropyl 2-oxopropanoate has a molecular weight of 164.59 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 2-oxopropanoate is sourced from PubChem (CID 55302945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).