5-chloro-2,2-dimethylpentanoyl chloride

C7H12Cl2O — CID 54487005

IUPAC5-chloro-2,2-dimethylpentanoyl chloride
SMILESCC(C)(CCCCl)C(=O)Cl
InChIInChI=1S/C7H12Cl2O/c1-7(2,6(9)10)4-3-5-8/h3-5H2,1-2H3
InChIKeyXTABSUTXPAVCEE-UHFFFAOYSA-N
MW183.08 g/mol
LogP2.80
Rot. Bonds4

About 5-chloro-2,2-dimethylpentanoyl chloride

5-chloro-2,2-dimethylpentanoyl chloride (PubChem CID 54487005) has the molecular formula C7H12Cl2O and a molecular weight of 183.08 g/mol. Its IUPAC name is 5-chloro-2,2-dimethylpentanoyl chloride.

Molecular Properties

Compound Name5-chloro-2,2-dimethylpentanoyl chloride
PubChem CID54487005
Molecular FormulaC7H12Cl2O
Molecular Weight183.08 g/mol
Exact Mass182.03
IUPAC Name5-chloro-2,2-dimethylpentanoyl chloride
SMILESCC(C)(CCCCl)C(=O)Cl
InChIInChI=1S/C7H12Cl2O/c1-7(2,6(9)10)4-3-5-8/h3-5H2,1-2H3
InChIKeyXTABSUTXPAVCEE-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.08
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2-dimethylpentanoyl chloride?
The IUPAC name of 5-chloro-2,2-dimethylpentanoyl chloride (CID 54487005) is 5-chloro-2,2-dimethylpentanoyl chloride.
What is the SMILES notation for 5-chloro-2,2-dimethylpentanoyl chloride?
The canonical SMILES for 5-chloro-2,2-dimethylpentanoyl chloride is CC(C)(CCCCl)C(=O)Cl.
What is the InChIKey of 5-chloro-2,2-dimethylpentanoyl chloride?
The InChIKey is XTABSUTXPAVCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12Cl2O/c1-7(2,6(9)10)4-3-5-8/h3-5H2,1-2H3.
What are the key properties of 5-chloro-2,2-dimethylpentanoyl chloride?
5-chloro-2,2-dimethylpentanoyl chloride has a molecular weight of 183.08 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-dimethylpentanoyl chloride is sourced from PubChem (CID 54487005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).