3-methyl-2-(4-methylphenyl)butanoyl chloride

C12H15ClO — CID 14359807

IUPAC3-methyl-2-(4-methylphenyl)butanoyl chloride
SMILESCc1ccc(C(C(=O)Cl)C(C)C)cc1
InChIInChI=1S/C12H15ClO/c1-8(2)11(12(13)14)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3
InChIKeyZRZKSRSGTHNWBT-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.50
Rot. Bonds3

About 3-methyl-2-(4-methylphenyl)butanoyl chloride

3-methyl-2-(4-methylphenyl)butanoyl chloride (PubChem CID 14359807) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 3-methyl-2-(4-methylphenyl)butanoyl chloride.

Molecular Properties

Compound Name3-methyl-2-(4-methylphenyl)butanoyl chloride
PubChem CID14359807
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name3-methyl-2-(4-methylphenyl)butanoyl chloride
SMILESCc1ccc(C(C(=O)Cl)C(C)C)cc1
InChIInChI=1S/C12H15ClO/c1-8(2)11(12(13)14)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3
InChIKeyZRZKSRSGTHNWBT-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.50
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

(2S)-2-(4-fluorophenyl)-3-methylbutanoyl chloride
CID 56635830
2-(4-bromophenyl)-3-methylbutanoyl chloride
CID 23465342
3-methyl-2-(3-methylphenyl)butanoyl chloride
CID 23465341
2-(4-methylphenyl)propanoyl chloride
CID 14946079
N,3-dimethyl-2-(4-methylphenyl)butanamide
CID 118371719
3-methyl-2-(4-methylphenyl)-N-propan-2-ylbutanamide
CID 110316745
N,N-diethyl-3-methyl-2-(4-methylphenyl)butanamide
CID 110316778
1-(4-tert-butylphenyl)-3-methyl-2-(4-methylphenyl)butan-1-one
CID 4300179
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
1,1-dichloroethane;1,4-xylene
CID 70558607
2-methylpropanoyl chloride;toluene
CID 174958428
formic acid;1-methyl-4-propan-2-ylbenzene
CID 145124547

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylphenyl)butanoyl chloride?
The IUPAC name of 3-methyl-2-(4-methylphenyl)butanoyl chloride (CID 14359807) is 3-methyl-2-(4-methylphenyl)butanoyl chloride.
What is the SMILES notation for 3-methyl-2-(4-methylphenyl)butanoyl chloride?
The canonical SMILES for 3-methyl-2-(4-methylphenyl)butanoyl chloride is Cc1ccc(C(C(=O)Cl)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-(4-methylphenyl)butanoyl chloride?
The InChIKey is ZRZKSRSGTHNWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-8(2)11(12(13)14)10-6-4-9(3)5-7-10/h4-8,11H,1-3H3.
What are the key properties of 3-methyl-2-(4-methylphenyl)butanoyl chloride?
3-methyl-2-(4-methylphenyl)butanoyl chloride has a molecular weight of 210.70 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylphenyl)butanoyl chloride is sourced from PubChem (CID 14359807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).