(E)-1,1,3,4-tetrachlorobut-3-en-2-one

C4H2Cl4O — CID 87197692

IUPAC(E)-1,1,3,4-tetrachlorobut-3-en-2-one
SMILESO=C(/C(Cl)=C\Cl)C(Cl)Cl
InChIInChI=1S/C4H2Cl4O/c5-1-2(6)3(9)4(7)8/h1,4H/b2-1+
InChIKeyHKQHPCDHDWSONI-OWOJBTEDSA-N
MW207.87 g/mol
LogP2.68
Rot. Bonds2

About (E)-1,1,3,4-tetrachlorobut-3-en-2-one

(E)-1,1,3,4-tetrachlorobut-3-en-2-one (PubChem CID 87197692) has the molecular formula C4H2Cl4O and a molecular weight of 207.87 g/mol. Its IUPAC name is (E)-1,1,3,4-tetrachlorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,3,4-tetrachlorobut-3-en-2-one
PubChem CID87197692
Molecular FormulaC4H2Cl4O
Molecular Weight207.87 g/mol
Exact Mass205.89
IUPAC Name(E)-1,1,3,4-tetrachlorobut-3-en-2-one
SMILESO=C(/C(Cl)=C\Cl)C(Cl)Cl
InChIInChI=1S/C4H2Cl4O/c5-1-2(6)3(9)4(7)8/h1,4H/b2-1+
InChIKeyHKQHPCDHDWSONI-OWOJBTEDSA-N
XLogP2.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.87
LogP ≤ 52.68
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 (E)-1,1,3,4-tetrachlorobut-3-en-2-one?
The IUPAC name of (E)-1,1,3,4-tetrachlorobut-3-en-2-one (CID 87197692) is (E)-1,1,3,4-tetrachlorobut-3-en-2-one.
What is the SMILES notation for (E)-1,1,3,4-tetrachlorobut-3-en-2-one?
The canonical SMILES for (E)-1,1,3,4-tetrachlorobut-3-en-2-one is O=C(/C(Cl)=C\Cl)C(Cl)Cl.
What is the InChIKey of (E)-1,1,3,4-tetrachlorobut-3-en-2-one?
The InChIKey is HKQHPCDHDWSONI-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H2Cl4O/c5-1-2(6)3(9)4(7)8/h1,4H/b2-1+.
What are the key properties of (E)-1,1,3,4-tetrachlorobut-3-en-2-one?
(E)-1,1,3,4-tetrachlorobut-3-en-2-one has a molecular weight of 207.87 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,3,4-tetrachlorobut-3-en-2-one is sourced from PubChem (CID 87197692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).