2,2-diethylbutanoyl chloride

C8H15ClO — CID 5097017

IUPAC2,2-diethylbutanoyl chloride
SMILESCCC(CC)(CC)C(=O)Cl
InChIInChI=1S/C8H15ClO/c1-4-8(5-2,6-3)7(9)10/h4-6H2,1-3H3
InChIKeyMUXPPYATEKVUBJ-UHFFFAOYSA-N
MW162.66 g/mol
LogP2.97
Rot. Bonds4

About 2,2-diethylbutanoyl chloride

2,2-diethylbutanoyl chloride (PubChem CID 5097017) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is 2,2-diethylbutanoyl chloride.

Molecular Properties

Compound Name2,2-diethylbutanoyl chloride
PubChem CID5097017
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name2,2-diethylbutanoyl chloride
SMILESCCC(CC)(CC)C(=O)Cl
InChIInChI=1S/C8H15ClO/c1-4-8(5-2,6-3)7(9)10/h4-6H2,1-3H3
InChIKeyMUXPPYATEKVUBJ-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.66
LogP ≤ 52.97
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 2,2-diethylbutanoyl chloride?
The IUPAC name of 2,2-diethylbutanoyl chloride (CID 5097017) is 2,2-diethylbutanoyl chloride.
What is the SMILES notation for 2,2-diethylbutanoyl chloride?
The canonical SMILES for 2,2-diethylbutanoyl chloride is CCC(CC)(CC)C(=O)Cl.
What is the InChIKey of 2,2-diethylbutanoyl chloride?
The InChIKey is MUXPPYATEKVUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO/c1-4-8(5-2,6-3)7(9)10/h4-6H2,1-3H3.
What are the key properties of 2,2-diethylbutanoyl chloride?
2,2-diethylbutanoyl chloride has a molecular weight of 162.66 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethylbutanoyl chloride is sourced from PubChem (CID 5097017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).