1,1,1-trichloro-3-methylhexane-2,4-dione

C7H9Cl3O2 — CID 86091397

IUPAC1,1,1-trichloro-3-methylhexane-2,4-dione
SMILESCCC(=O)C(C)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O2/c1-3-5(11)4(2)6(12)7(8,9)10/h4H,3H2,1-2H3
InChIKeyNIIDLJQUYMKKQC-UHFFFAOYSA-N
MW231.51 g/mol
LogP2.54
Rot. Bonds3

About 1,1,1-trichloro-3-methylhexane-2,4-dione

1,1,1-trichloro-3-methylhexane-2,4-dione (PubChem CID 86091397) has the molecular formula C7H9Cl3O2 and a molecular weight of 231.51 g/mol. Its IUPAC name is 1,1,1-trichloro-3-methylhexane-2,4-dione.

Molecular Properties

Compound Name1,1,1-trichloro-3-methylhexane-2,4-dione
PubChem CID86091397
Molecular FormulaC7H9Cl3O2
Molecular Weight231.51 g/mol
Exact Mass229.97
IUPAC Name1,1,1-trichloro-3-methylhexane-2,4-dione
SMILESCCC(=O)C(C)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C7H9Cl3O2/c1-3-5(11)4(2)6(12)7(8,9)10/h4H,3H2,1-2H3
InChIKeyNIIDLJQUYMKKQC-UHFFFAOYSA-N
XLogP2.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-3-methylhexane-2,4-dione?
The IUPAC name of 1,1,1-trichloro-3-methylhexane-2,4-dione (CID 86091397) is 1,1,1-trichloro-3-methylhexane-2,4-dione.
What is the SMILES notation for 1,1,1-trichloro-3-methylhexane-2,4-dione?
The canonical SMILES for 1,1,1-trichloro-3-methylhexane-2,4-dione is CCC(=O)C(C)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-methylhexane-2,4-dione?
The InChIKey is NIIDLJQUYMKKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3O2/c1-3-5(11)4(2)6(12)7(8,9)10/h4H,3H2,1-2H3.
What are the key properties of 1,1,1-trichloro-3-methylhexane-2,4-dione?
1,1,1-trichloro-3-methylhexane-2,4-dione has a molecular weight of 231.51 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3-methylhexane-2,4-dione is sourced from PubChem (CID 86091397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).