2-tert-butyl-3,3-dimethylbutanoyl chloride

C10H19ClO — CID 12547650

IUPAC2-tert-butyl-3,3-dimethylbutanoyl chloride
SMILESCC(C)(C)C(C(=O)Cl)C(C)(C)C
InChIInChI=1S/C10H19ClO/c1-9(2,3)7(8(11)12)10(4,5)6/h7H,1-6H3
InChIKeyCCRJSHUTRBFHHR-UHFFFAOYSA-N
MW190.71 g/mol
LogP3.46
Rot. Bonds1

About 2-tert-butyl-3,3-dimethylbutanoyl chloride

2-tert-butyl-3,3-dimethylbutanoyl chloride (PubChem CID 12547650) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 2-tert-butyl-3,3-dimethylbutanoyl chloride.

Molecular Properties

Compound Name2-tert-butyl-3,3-dimethylbutanoyl chloride
PubChem CID12547650
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name2-tert-butyl-3,3-dimethylbutanoyl chloride
SMILESCC(C)(C)C(C(=O)Cl)C(C)(C)C
InChIInChI=1S/C10H19ClO/c1-9(2,3)7(8(11)12)10(4,5)6/h7H,1-6H3
InChIKeyCCRJSHUTRBFHHR-UHFFFAOYSA-N
XLogP3.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-3,3-dimethylbutanoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,3-dimethylbutanoyl chloride?
The IUPAC name of 2-tert-butyl-3,3-dimethylbutanoyl chloride (CID 12547650) is 2-tert-butyl-3,3-dimethylbutanoyl chloride.
What is the SMILES notation for 2-tert-butyl-3,3-dimethylbutanoyl chloride?
The canonical SMILES for 2-tert-butyl-3,3-dimethylbutanoyl chloride is CC(C)(C)C(C(=O)Cl)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3,3-dimethylbutanoyl chloride?
The InChIKey is CCRJSHUTRBFHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-9(2,3)7(8(11)12)10(4,5)6/h7H,1-6H3.
What are the key properties of 2-tert-butyl-3,3-dimethylbutanoyl chloride?
2-tert-butyl-3,3-dimethylbutanoyl chloride has a molecular weight of 190.71 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,3-dimethylbutanoyl chloride is sourced from PubChem (CID 12547650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).