4,4-dimethyl-5-oxohexanoyl chloride

C8H13ClO2 — CID 19354061

IUPAC4,4-dimethyl-5-oxohexanoyl chloride
SMILESCC(=O)C(C)(C)CCC(=O)Cl
InChIInChI=1S/C8H13ClO2/c1-6(10)8(2,3)5-4-7(9)11/h4-5H2,1-3H3
InChIKeyXHRKGRHYKQAIEG-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.15
Rot. Bonds4

About 4,4-dimethyl-5-oxohexanoyl chloride

4,4-dimethyl-5-oxohexanoyl chloride (PubChem CID 19354061) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is 4,4-dimethyl-5-oxohexanoyl chloride.

Molecular Properties

Compound Name4,4-dimethyl-5-oxohexanoyl chloride
PubChem CID19354061
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name4,4-dimethyl-5-oxohexanoyl chloride
SMILESCC(=O)C(C)(C)CCC(=O)Cl
InChIInChI=1S/C8H13ClO2/c1-6(10)8(2,3)5-4-7(9)11/h4-5H2,1-3H3
InChIKeyXHRKGRHYKQAIEG-UHFFFAOYSA-N
XLogP2.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-oxohexanoyl chloride?
The IUPAC name of 4,4-dimethyl-5-oxohexanoyl chloride (CID 19354061) is 4,4-dimethyl-5-oxohexanoyl chloride.
What is the SMILES notation for 4,4-dimethyl-5-oxohexanoyl chloride?
The canonical SMILES for 4,4-dimethyl-5-oxohexanoyl chloride is CC(=O)C(C)(C)CCC(=O)Cl.
What is the InChIKey of 4,4-dimethyl-5-oxohexanoyl chloride?
The InChIKey is XHRKGRHYKQAIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-6(10)8(2,3)5-4-7(9)11/h4-5H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-oxohexanoyl chloride?
4,4-dimethyl-5-oxohexanoyl chloride has a molecular weight of 176.64 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-oxohexanoyl chloride is sourced from PubChem (CID 19354061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).