4,4-dichloro-3-(trichloromethyl)but-3-en-2-one

C5H3Cl5O — CID 119096900

IUPAC4,4-dichloro-3-(trichloromethyl)but-3-en-2-one
SMILESCC(=O)C(=C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl5O/c1-2(11)3(4(6)7)5(8,9)10/h1H3
InChIKeySJODRJSFBAYZGQ-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.63
Rot. Bonds1

About 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one

4,4-dichloro-3-(trichloromethyl)but-3-en-2-one (PubChem CID 119096900) has the molecular formula C5H3Cl5O and a molecular weight of 256.34 g/mol. Its IUPAC name is 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one.

Molecular Properties

Compound Name4,4-dichloro-3-(trichloromethyl)but-3-en-2-one
PubChem CID119096900
Molecular FormulaC5H3Cl5O
Molecular Weight256.34 g/mol
Exact Mass253.86
IUPAC Name4,4-dichloro-3-(trichloromethyl)but-3-en-2-one
SMILESCC(=O)C(=C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H3Cl5O/c1-2(11)3(4(6)7)5(8,9)10/h1H3
InChIKeySJODRJSFBAYZGQ-UHFFFAOYSA-N
XLogP3.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one?
The IUPAC name of 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one (CID 119096900) is 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one.
What is the SMILES notation for 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one?
The canonical SMILES for 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one is CC(=O)C(=C(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one?
The InChIKey is SJODRJSFBAYZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl5O/c1-2(11)3(4(6)7)5(8,9)10/h1H3.
What are the key properties of 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one?
4,4-dichloro-3-(trichloromethyl)but-3-en-2-one has a molecular weight of 256.34 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-3-(trichloromethyl)but-3-en-2-one is sourced from PubChem (CID 119096900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).