2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride

C16H23ClO — CID 117048087

IUPAC2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23ClO/c1-11(2)16(6,14(17)18)13-9-7-12(8-10-13)15(3,4)5/h7-11H,1-6H3
InChIKeyPGQPGEGARKKVEJ-UHFFFAOYSA-N
MW266.81 g/mol
LogP4.66
Rot. Bonds3

About 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride

2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride (PubChem CID 117048087) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride
PubChem CID117048087
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23ClO/c1-11(2)16(6,14(17)18)13-9-7-12(8-10-13)15(3,4)5/h7-11H,1-6H3
InChIKeyPGQPGEGARKKVEJ-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.81
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride
CID 117048075
2-(4-aminophenyl)-2,3-dimethylbutanoyl chloride
CID 117048074
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
1-(4-tert-butylphenyl)-3-chloroprop-2-en-1-one
CID 167531175
2,3-dimethyl-2-(2,3,4-trifluorophenyl)butanoyl chloride
CID 117048038
1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
1-(4-tert-butylphenyl)-2-(methylamino)propan-1-one
CID 82100647
CID 157428380
CID 157428380

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride?
The IUPAC name of 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride (CID 117048087) is 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride?
The canonical SMILES for 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride is CC(C)C(C)(C(=O)Cl)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride?
The InChIKey is PGQPGEGARKKVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-11(2)16(6,14(17)18)13-9-7-12(8-10-13)15(3,4)5/h7-11H,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride?
2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride has a molecular weight of 266.81 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2,3-dimethylbutanoyl chloride is sourced from PubChem (CID 117048087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).