2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride

C12H15ClO2 — CID 117048075

IUPAC2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(O)cc1
InChIInChI=1S/C12H15ClO2/c1-8(2)12(3,11(13)15)9-4-6-10(14)7-5-9/h4-8,14H,1-3H3
InChIKeyXGPNUXNKDAOHFL-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.07
Rot. Bonds3

About 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride

2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride (PubChem CID 117048075) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride
PubChem CID117048075
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride
SMILESCC(C)C(C)(C(=O)Cl)c1ccc(O)cc1
InChIInChI=1S/C12H15ClO2/c1-8(2)12(3,11(13)15)9-4-6-10(14)7-5-9/h4-8,14H,1-3H3
InChIKeyXGPNUXNKDAOHFL-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride?
The IUPAC name of 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride (CID 117048075) is 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride.
What is the SMILES notation for 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride?
The canonical SMILES for 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride is CC(C)C(C)(C(=O)Cl)c1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride?
The InChIKey is XGPNUXNKDAOHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-8(2)12(3,11(13)15)9-4-6-10(14)7-5-9/h4-8,14H,1-3H3.
What are the key properties of 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride?
2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride has a molecular weight of 226.70 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-2,3-dimethylbutanoyl chloride is sourced from PubChem (CID 117048075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).