1,1,1,4,4-pentachlorobut-3-en-2-one

C4HCl5O — CID 24977614

IUPAC1,1,1,4,4-pentachlorobut-3-en-2-one
SMILESO=C(C=C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl5O/c5-3(6)1-2(10)4(7,8)9/h1H
InChIKeyLTYQUWNKXWBYIJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.24
Rot. Bonds1

About 1,1,1,4,4-pentachlorobut-3-en-2-one

1,1,1,4,4-pentachlorobut-3-en-2-one (PubChem CID 24977614) has the molecular formula C4HCl5O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1,1,1,4,4-pentachlorobut-3-en-2-one.

Molecular Properties

Compound Name1,1,1,4,4-pentachlorobut-3-en-2-one
PubChem CID24977614
Molecular FormulaC4HCl5O
Molecular Weight242.32 g/mol
Exact Mass239.85
IUPAC Name1,1,1,4,4-pentachlorobut-3-en-2-one
SMILESO=C(C=C(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C4HCl5O/c5-3(6)1-2(10)4(7,8)9/h1H
InChIKeyLTYQUWNKXWBYIJ-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.24
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 1,1,1,4,4-pentachlorobut-3-en-2-one?
The IUPAC name of 1,1,1,4,4-pentachlorobut-3-en-2-one (CID 24977614) is 1,1,1,4,4-pentachlorobut-3-en-2-one.
What is the SMILES notation for 1,1,1,4,4-pentachlorobut-3-en-2-one?
The canonical SMILES for 1,1,1,4,4-pentachlorobut-3-en-2-one is O=C(C=C(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1,4,4-pentachlorobut-3-en-2-one?
The InChIKey is LTYQUWNKXWBYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl5O/c5-3(6)1-2(10)4(7,8)9/h1H.
What are the key properties of 1,1,1,4,4-pentachlorobut-3-en-2-one?
1,1,1,4,4-pentachlorobut-3-en-2-one has a molecular weight of 242.32 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4-pentachlorobut-3-en-2-one is sourced from PubChem (CID 24977614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).