(1,1,3-trichloro-3-oxopropan-2-yl) acetate

C5H5Cl3O3 — CID 174873881

IUPAC(1,1,3-trichloro-3-oxopropan-2-yl) acetate
SMILESCC(=O)OC(C(=O)Cl)C(Cl)Cl
InChIInChI=1S/C5H5Cl3O3/c1-2(9)11-3(4(6)7)5(8)10/h3-4H,1H3
InChIKeyRJABWBZFTPKVTM-UHFFFAOYSA-N
MW219.45 g/mol
LogP1.49
Rot. Bonds3

About (1,1,3-trichloro-3-oxopropan-2-yl) acetate

(1,1,3-trichloro-3-oxopropan-2-yl) acetate (PubChem CID 174873881) has the molecular formula C5H5Cl3O3 and a molecular weight of 219.45 g/mol. Its IUPAC name is (1,1,3-trichloro-3-oxopropan-2-yl) acetate.

Molecular Properties

Compound Name(1,1,3-trichloro-3-oxopropan-2-yl) acetate
PubChem CID174873881
Molecular FormulaC5H5Cl3O3
Molecular Weight219.45 g/mol
Exact Mass217.93
IUPAC Name(1,1,3-trichloro-3-oxopropan-2-yl) acetate
SMILESCC(=O)OC(C(=O)Cl)C(Cl)Cl
InChIInChI=1S/C5H5Cl3O3/c1-2(9)11-3(4(6)7)5(8)10/h3-4H,1H3
InChIKeyRJABWBZFTPKVTM-UHFFFAOYSA-N
XLogP1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.45
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-diacetyloxy-5-chloro-5-oxopentanoic acid
CID 21416789
(2-acetyloxy-1,2-dichloroethyl) acetate
CID 536148
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
ethyl (2R,3R)-2-acetyloxy-3-chlorohexanoate
CID 102062756
2-chloropropane;methyl acetate
CID 157293612
diacetoxyethylsilane
CID 57248642
[(2R)-1-chloro-3-methyl-1-oxobutan-2-yl] carbamate
CID 175483602
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234
propan-2-yl acetate;hydrochloride
CID 87336432
dimethyl 2-acetyloxy-3-hydroxybutanedioate
CID 538425

Frequently Asked Questions

What is the IUPAC name of (1,1,3-trichloro-3-oxopropan-2-yl) acetate?
The IUPAC name of (1,1,3-trichloro-3-oxopropan-2-yl) acetate (CID 174873881) is (1,1,3-trichloro-3-oxopropan-2-yl) acetate.
What is the SMILES notation for (1,1,3-trichloro-3-oxopropan-2-yl) acetate?
The canonical SMILES for (1,1,3-trichloro-3-oxopropan-2-yl) acetate is CC(=O)OC(C(=O)Cl)C(Cl)Cl.
What is the InChIKey of (1,1,3-trichloro-3-oxopropan-2-yl) acetate?
The InChIKey is RJABWBZFTPKVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5Cl3O3/c1-2(9)11-3(4(6)7)5(8)10/h3-4H,1H3.
What are the key properties of (1,1,3-trichloro-3-oxopropan-2-yl) acetate?
(1,1,3-trichloro-3-oxopropan-2-yl) acetate has a molecular weight of 219.45 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,3-trichloro-3-oxopropan-2-yl) acetate is sourced from PubChem (CID 174873881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).