3,5-dioxohexanoyl chloride

C6H7ClO3 — CID 130027067

IUPAC3,5-dioxohexanoyl chloride
SMILESCC(=O)CC(=O)CC(=O)Cl
InChIInChI=1S/C6H7ClO3/c1-4(8)2-5(9)3-6(7)10/h2-3H2,1H3
InChIKeyLSNGIEITHBUXIE-UHFFFAOYSA-N
MW162.57 g/mol
LogP0.69
Rot. Bonds4

About 3,5-dioxohexanoyl chloride

3,5-dioxohexanoyl chloride (PubChem CID 130027067) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is 3,5-dioxohexanoyl chloride.

Molecular Properties

Compound Name3,5-dioxohexanoyl chloride
PubChem CID130027067
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Name3,5-dioxohexanoyl chloride
SMILESCC(=O)CC(=O)CC(=O)Cl
InChIInChI=1S/C6H7ClO3/c1-4(8)2-5(9)3-6(7)10/h2-3H2,1H3
InChIKeyLSNGIEITHBUXIE-UHFFFAOYSA-N
XLogP0.69
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-oxopentanedioyl dichloride
CID 134894189
undecane-2,4,6,8,10-pentone
CID 174158301
3,5-dioxohexanethioic S-acid
CID 54506348
Lithium pentane-2,4-dione
CID 86735745
tetrakis(3,5-dioxohexanoate);zirconium(4+)
CID 22717551
3,5-dioxo-N-sulfanylhexanamide
CID 22212934
1-trichlorostannylpentane-2,4-dione
CID 88802270
titanium;2,4,6-trioxoheptanoic acid
CID 174769229
hexane-2,4-dione;platinum
CID 161447923
CID 87579488
CID 87579488
CID 15855332
CID 15855332
CID 87073525
CID 87073525

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxohexanoyl chloride?
The IUPAC name of 3,5-dioxohexanoyl chloride (CID 130027067) is 3,5-dioxohexanoyl chloride.
What is the SMILES notation for 3,5-dioxohexanoyl chloride?
The canonical SMILES for 3,5-dioxohexanoyl chloride is CC(=O)CC(=O)CC(=O)Cl.
What is the InChIKey of 3,5-dioxohexanoyl chloride?
The InChIKey is LSNGIEITHBUXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO3/c1-4(8)2-5(9)3-6(7)10/h2-3H2,1H3.
What are the key properties of 3,5-dioxohexanoyl chloride?
3,5-dioxohexanoyl chloride has a molecular weight of 162.57 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxohexanoyl chloride is sourced from PubChem (CID 130027067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).