(E)-2,5-dichlorohex-4-en-3-one

C6H8Cl2O — CID 123840362

IUPAC(E)-2,5-dichlorohex-4-en-3-one
SMILESC/C(Cl)=C\C(=O)C(C)Cl
InChIInChI=1S/C6H8Cl2O/c1-4(7)3-6(9)5(2)8/h3,5H,1-2H3/b4-3+
InChIKeySUFYCCQRQYVNDX-ONEGZZNKSA-N
MW167.03 g/mol
LogP2.33
Rot. Bonds2

About (E)-2,5-dichlorohex-4-en-3-one

(E)-2,5-dichlorohex-4-en-3-one (PubChem CID 123840362) has the molecular formula C6H8Cl2O and a molecular weight of 167.03 g/mol. Its IUPAC name is (E)-2,5-dichlorohex-4-en-3-one.

Molecular Properties

Compound Name(E)-2,5-dichlorohex-4-en-3-one
PubChem CID123840362
Molecular FormulaC6H8Cl2O
Molecular Weight167.03 g/mol
Exact Mass166.00
IUPAC Name(E)-2,5-dichlorohex-4-en-3-one
SMILESC/C(Cl)=C\C(=O)C(C)Cl
InChIInChI=1S/C6H8Cl2O/c1-4(7)3-6(9)5(2)8/h3,5H,1-2H3/b4-3+
InChIKeySUFYCCQRQYVNDX-ONEGZZNKSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.03
LogP ≤ 52.33
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)-2,5-dichlorohex-4-en-3-one?
The IUPAC name of (E)-2,5-dichlorohex-4-en-3-one (CID 123840362) is (E)-2,5-dichlorohex-4-en-3-one.
What is the SMILES notation for (E)-2,5-dichlorohex-4-en-3-one?
The canonical SMILES for (E)-2,5-dichlorohex-4-en-3-one is C/C(Cl)=C\C(=O)C(C)Cl.
What is the InChIKey of (E)-2,5-dichlorohex-4-en-3-one?
The InChIKey is SUFYCCQRQYVNDX-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8Cl2O/c1-4(7)3-6(9)5(2)8/h3,5H,1-2H3/b4-3+.
What are the key properties of (E)-2,5-dichlorohex-4-en-3-one?
(E)-2,5-dichlorohex-4-en-3-one has a molecular weight of 167.03 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,5-dichlorohex-4-en-3-one is sourced from PubChem (CID 123840362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).