4,4-dimethylpentanoyl chloride

C7H13ClO — CID 14921487

IUPAC4,4-dimethylpentanoyl chloride
SMILESCC(C)(C)CCC(=O)Cl
InChIInChI=1S/C7H13ClO/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3
InChIKeyJJWZQJJEKFKGNZ-UHFFFAOYSA-N
MW148.63 g/mol
LogP2.58
Rot. Bonds2

About 4,4-dimethylpentanoyl chloride

4,4-dimethylpentanoyl chloride (PubChem CID 14921487) has the molecular formula C7H13ClO and a molecular weight of 148.63 g/mol. Its IUPAC name is 4,4-dimethylpentanoyl chloride.

Molecular Properties

Compound Name4,4-dimethylpentanoyl chloride
PubChem CID14921487
Molecular FormulaC7H13ClO
Molecular Weight148.63 g/mol
Exact Mass148.07
IUPAC Name4,4-dimethylpentanoyl chloride
SMILESCC(C)(C)CCC(=O)Cl
InChIInChI=1S/C7H13ClO/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3
InChIKeyJJWZQJJEKFKGNZ-UHFFFAOYSA-N
XLogP2.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.63
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-dimethylpentanoyl chloride?
The IUPAC name of 4,4-dimethylpentanoyl chloride (CID 14921487) is 4,4-dimethylpentanoyl chloride.
What is the SMILES notation for 4,4-dimethylpentanoyl chloride?
The canonical SMILES for 4,4-dimethylpentanoyl chloride is CC(C)(C)CCC(=O)Cl.
What is the InChIKey of 4,4-dimethylpentanoyl chloride?
The InChIKey is JJWZQJJEKFKGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3.
What are the key properties of 4,4-dimethylpentanoyl chloride?
4,4-dimethylpentanoyl chloride has a molecular weight of 148.63 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentanoyl chloride is sourced from PubChem (CID 14921487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).