(2-chloro-3-oxobutyl) acetate

C6H9ClO3 — CID 45120062

IUPAC(2-chloro-3-oxobutyl) acetate
SMILESCC(=O)OCC(Cl)C(C)=O
InChIInChI=1S/C6H9ClO3/c1-4(8)6(7)3-10-5(2)9/h6H,3H2,1-2H3
InChIKeyWBOOXIGZTABOGJ-UHFFFAOYSA-N
MW164.59 g/mol
LogP0.75
Rot. Bonds3

About (2-chloro-3-oxobutyl) acetate

(2-chloro-3-oxobutyl) acetate (PubChem CID 45120062) has the molecular formula C6H9ClO3 and a molecular weight of 164.59 g/mol. Its IUPAC name is (2-chloro-3-oxobutyl) acetate.

Molecular Properties

Compound Name(2-chloro-3-oxobutyl) acetate
PubChem CID45120062
Molecular FormulaC6H9ClO3
Molecular Weight164.59 g/mol
Exact Mass164.02
IUPAC Name(2-chloro-3-oxobutyl) acetate
SMILESCC(=O)OCC(Cl)C(C)=O
InChIInChI=1S/C6H9ClO3/c1-4(8)6(7)3-10-5(2)9/h6H,3H2,1-2H3
InChIKeyWBOOXIGZTABOGJ-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'}

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Related Compounds

2-chloropropyl acetate
CID 527885
(3-fluoro-2-hydroxypropyl) acetate
CID 130125053
dichloromethane;2-methylpropyl acetate
CID 174845885
(2S)-3-acetyloxy-2-aminopropanoic acid
CID 88545588
(2-bromo-3-oxobutyl) acetate
CID 71378394
chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
2-methylpropyl acetate;hydrate
CID 86585368
chloroform;ethyl acetate
CID 173321498
acetic acid;chloroform;ethyl acetate;methanol
CID 21192387
(5-acetyloxy-2,4-dimethylpentyl) acetate
CID 22951898
[(2R,4R)-5-acetyloxy-2,4-dimethylpentyl] acetate
CID 10680239

Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-oxobutyl) acetate?
The IUPAC name of (2-chloro-3-oxobutyl) acetate (CID 45120062) is (2-chloro-3-oxobutyl) acetate.
What is the SMILES notation for (2-chloro-3-oxobutyl) acetate?
The canonical SMILES for (2-chloro-3-oxobutyl) acetate is CC(=O)OCC(Cl)C(C)=O.
What is the InChIKey of (2-chloro-3-oxobutyl) acetate?
The InChIKey is WBOOXIGZTABOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO3/c1-4(8)6(7)3-10-5(2)9/h6H,3H2,1-2H3.
What are the key properties of (2-chloro-3-oxobutyl) acetate?
(2-chloro-3-oxobutyl) acetate 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 (2-chloro-3-oxobutyl) acetate is sourced from PubChem (CID 45120062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).