2-(4-chlorophenyl)-3-methylbutanoyl chloride

C11H12Cl2O — CID 4178001

IUPAC2-(4-chlorophenyl)-3-methylbutanoyl chloride
SMILESCC(C)C(C(=O)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C11H12Cl2O/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3
InChIKeyBWPYAVCZZUTOBY-UHFFFAOYSA-N
MW231.12 g/mol
LogP3.85
Rot. Bonds3

About 2-(4-chlorophenyl)-3-methylbutanoyl chloride

2-(4-chlorophenyl)-3-methylbutanoyl chloride (PubChem CID 4178001) has the molecular formula C11H12Cl2O and a molecular weight of 231.12 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methylbutanoyl chloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-methylbutanoyl chloride
PubChem CID4178001
Molecular FormulaC11H12Cl2O
Molecular Weight231.12 g/mol
Exact Mass230.03
IUPAC Name2-(4-chlorophenyl)-3-methylbutanoyl chloride
SMILESCC(C)C(C(=O)Cl)c1ccc(Cl)cc1
InChIInChI=1S/C11H12Cl2O/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3
InChIKeyBWPYAVCZZUTOBY-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 53.85
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-(4-chlorophenyl)-3-methylbutanoyl chloride?
The IUPAC name of 2-(4-chlorophenyl)-3-methylbutanoyl chloride (CID 4178001) is 2-(4-chlorophenyl)-3-methylbutanoyl chloride.
What is the SMILES notation for 2-(4-chlorophenyl)-3-methylbutanoyl chloride?
The canonical SMILES for 2-(4-chlorophenyl)-3-methylbutanoyl chloride is CC(C)C(C(=O)Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-methylbutanoyl chloride?
The InChIKey is BWPYAVCZZUTOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8/h3-7,10H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-3-methylbutanoyl chloride?
2-(4-chlorophenyl)-3-methylbutanoyl chloride has a molecular weight of 231.12 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-methylbutanoyl chloride is sourced from PubChem (CID 4178001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).