(E)-8,8,8-trichlorooct-5-en-2-one

C8H11Cl3O — CID 23335623

IUPAC(E)-8,8,8-trichlorooct-5-en-2-one
SMILESCC(=O)CC/C=C/CC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O/c1-7(12)5-3-2-4-6-8(9,10)11/h2,4H,3,5-6H2,1H3/b4-2+
InChIKeySUFDYSFYXPZZEL-DUXPYHPUSA-N
MW229.53 g/mol
LogP3.67
Rot. Bonds4

About (E)-8,8,8-trichlorooct-5-en-2-one

(E)-8,8,8-trichlorooct-5-en-2-one (PubChem CID 23335623) has the molecular formula C8H11Cl3O and a molecular weight of 229.53 g/mol. Its IUPAC name is (E)-8,8,8-trichlorooct-5-en-2-one.

Molecular Properties

Compound Name(E)-8,8,8-trichlorooct-5-en-2-one
PubChem CID23335623
Molecular FormulaC8H11Cl3O
Molecular Weight229.53 g/mol
Exact Mass227.99
IUPAC Name(E)-8,8,8-trichlorooct-5-en-2-one
SMILESCC(=O)CC/C=C/CC(Cl)(Cl)Cl
InChIInChI=1S/C8H11Cl3O/c1-7(12)5-3-2-4-6-8(9,10)11/h2,4H,3,5-6H2,1H3/b4-2+
InChIKeySUFDYSFYXPZZEL-DUXPYHPUSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-8,8,8-trichlorooct-5-en-2-one?
The IUPAC name of (E)-8,8,8-trichlorooct-5-en-2-one (CID 23335623) is (E)-8,8,8-trichlorooct-5-en-2-one.
What is the SMILES notation for (E)-8,8,8-trichlorooct-5-en-2-one?
The canonical SMILES for (E)-8,8,8-trichlorooct-5-en-2-one is CC(=O)CC/C=C/CC(Cl)(Cl)Cl.
What is the InChIKey of (E)-8,8,8-trichlorooct-5-en-2-one?
The InChIKey is SUFDYSFYXPZZEL-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H11Cl3O/c1-7(12)5-3-2-4-6-8(9,10)11/h2,4H,3,5-6H2,1H3/b4-2+.
What are the key properties of (E)-8,8,8-trichlorooct-5-en-2-one?
(E)-8,8,8-trichlorooct-5-en-2-one has a molecular weight of 229.53 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8,8,8-trichlorooct-5-en-2-one is sourced from PubChem (CID 23335623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).