1-chlorohexane-2,4-dione

C6H9ClO2 — CID 11084040

IUPAC1-chlorohexane-2,4-dione
SMILESCCC(=O)CC(=O)CCl
InChIInChI=1S/C6H9ClO2/c1-2-5(8)3-6(9)4-7/h2-4H2,1H3
InChIKeyKWSSJNQEKUSGLG-UHFFFAOYSA-N
MW148.59 g/mol
LogP1.16
Rot. Bonds4

About 1-chlorohexane-2,4-dione

1-chlorohexane-2,4-dione (PubChem CID 11084040) has the molecular formula C6H9ClO2 and a molecular weight of 148.59 g/mol. Its IUPAC name is 1-chlorohexane-2,4-dione.

Molecular Properties

Compound Name1-chlorohexane-2,4-dione
PubChem CID11084040
Molecular FormulaC6H9ClO2
Molecular Weight148.59 g/mol
Exact Mass148.03
IUPAC Name1-chlorohexane-2,4-dione
SMILESCCC(=O)CC(=O)CCl
InChIInChI=1S/C6H9ClO2/c1-2-5(8)3-6(9)4-7/h2-4H2,1H3
InChIKeyKWSSJNQEKUSGLG-UHFFFAOYSA-N
XLogP1.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.59
LogP ≤ 51.16
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-chlorohexane-2,4-dione?
The IUPAC name of 1-chlorohexane-2,4-dione (CID 11084040) is 1-chlorohexane-2,4-dione.
What is the SMILES notation for 1-chlorohexane-2,4-dione?
The canonical SMILES for 1-chlorohexane-2,4-dione is CCC(=O)CC(=O)CCl.
What is the InChIKey of 1-chlorohexane-2,4-dione?
The InChIKey is KWSSJNQEKUSGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClO2/c1-2-5(8)3-6(9)4-7/h2-4H2,1H3.
What are the key properties of 1-chlorohexane-2,4-dione?
1-chlorohexane-2,4-dione has a molecular weight of 148.59 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohexane-2,4-dione is sourced from PubChem (CID 11084040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).