1,1,1-trichlorohexane-2,3,5-trione

C6H5Cl3O3 — CID 23038083

IUPAC1,1,1-trichlorohexane-2,3,5-trione
SMILESCC(=O)CC(=O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl3O3/c1-3(10)2-4(11)5(12)6(7,8)9/h2H2,1H3
InChIKeyGZQILQOWQAQMGD-UHFFFAOYSA-N
MW231.46 g/mol
LogP1.47
Rot. Bonds3

About 1,1,1-trichlorohexane-2,3,5-trione

1,1,1-trichlorohexane-2,3,5-trione (PubChem CID 23038083) has the molecular formula C6H5Cl3O3 and a molecular weight of 231.46 g/mol. Its IUPAC name is 1,1,1-trichlorohexane-2,3,5-trione.

Molecular Properties

Compound Name1,1,1-trichlorohexane-2,3,5-trione
PubChem CID23038083
Molecular FormulaC6H5Cl3O3
Molecular Weight231.46 g/mol
Exact Mass229.93
IUPAC Name1,1,1-trichlorohexane-2,3,5-trione
SMILESCC(=O)CC(=O)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C6H5Cl3O3/c1-3(10)2-4(11)5(12)6(7,8)9/h2H2,1H3
InChIKeyGZQILQOWQAQMGD-UHFFFAOYSA-N
XLogP1.47
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.46
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trichloro-4-hydroxybutane-2,3-dione
CID 87706866
Lithium pentane-2,4-dione
CID 86735745
2,4-dioxopentanoic acid;gadolinium
CID 87456221
2,4-dioxopentanoic acid;palladium
CID 87130936
2,4-dioxopentanoic acid;rhodium
CID 87833287
silver 2,4-dioxopentanoate
CID 87329053
2,4-dioxopentanoic acid;iridium
CID 87676479
heptane-2,4,5-trione
CID 19107182
CID 159548628
CID 159548628
CID 87073525
CID 87073525
ethane;tris(pentane-2,4-dione)
CID 158826280
CID 15855332
CID 15855332

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichlorohexane-2,3,5-trione?
The IUPAC name of 1,1,1-trichlorohexane-2,3,5-trione (CID 23038083) is 1,1,1-trichlorohexane-2,3,5-trione.
What is the SMILES notation for 1,1,1-trichlorohexane-2,3,5-trione?
The canonical SMILES for 1,1,1-trichlorohexane-2,3,5-trione is CC(=O)CC(=O)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichlorohexane-2,3,5-trione?
The InChIKey is GZQILQOWQAQMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3O3/c1-3(10)2-4(11)5(12)6(7,8)9/h2H2,1H3.
What are the key properties of 1,1,1-trichlorohexane-2,3,5-trione?
1,1,1-trichlorohexane-2,3,5-trione has a molecular weight of 231.46 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichlorohexane-2,3,5-trione is sourced from PubChem (CID 23038083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).