2-(chloromethyl)-4,4-dimethylpentanoyl chloride

C8H14Cl2O — CID 123848323

IUPAC2-(chloromethyl)-4,4-dimethylpentanoyl chloride
SMILESCC(C)(C)CC(CCl)C(=O)Cl
InChIInChI=1S/C8H14Cl2O/c1-8(2,3)4-6(5-9)7(10)11/h6H,4-5H2,1-3H3
InChIKeyBZWDTHBZBWWPAI-UHFFFAOYSA-N
MW197.10 g/mol
LogP3.04
Rot. Bonds3

About 2-(chloromethyl)-4,4-dimethylpentanoyl chloride

2-(chloromethyl)-4,4-dimethylpentanoyl chloride (PubChem CID 123848323) has the molecular formula C8H14Cl2O and a molecular weight of 197.10 g/mol. Its IUPAC name is 2-(chloromethyl)-4,4-dimethylpentanoyl chloride.

Molecular Properties

Compound Name2-(chloromethyl)-4,4-dimethylpentanoyl chloride
PubChem CID123848323
Molecular FormulaC8H14Cl2O
Molecular Weight197.10 g/mol
Exact Mass196.04
IUPAC Name2-(chloromethyl)-4,4-dimethylpentanoyl chloride
SMILESCC(C)(C)CC(CCl)C(=O)Cl
InChIInChI=1S/C8H14Cl2O/c1-8(2,3)4-6(5-9)7(10)11/h6H,4-5H2,1-3H3
InChIKeyBZWDTHBZBWWPAI-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.10
LogP ≤ 53.04
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 2-(chloromethyl)-4,4-dimethylpentanoyl chloride?
The IUPAC name of 2-(chloromethyl)-4,4-dimethylpentanoyl chloride (CID 123848323) is 2-(chloromethyl)-4,4-dimethylpentanoyl chloride.
What is the SMILES notation for 2-(chloromethyl)-4,4-dimethylpentanoyl chloride?
The canonical SMILES for 2-(chloromethyl)-4,4-dimethylpentanoyl chloride is CC(C)(C)CC(CCl)C(=O)Cl.
What is the InChIKey of 2-(chloromethyl)-4,4-dimethylpentanoyl chloride?
The InChIKey is BZWDTHBZBWWPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14Cl2O/c1-8(2,3)4-6(5-9)7(10)11/h6H,4-5H2,1-3H3.
What are the key properties of 2-(chloromethyl)-4,4-dimethylpentanoyl chloride?
2-(chloromethyl)-4,4-dimethylpentanoyl chloride has a molecular weight of 197.10 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4,4-dimethylpentanoyl chloride is sourced from PubChem (CID 123848323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).