2,2-dimethyl-4-phenylbutanoyl chloride

C12H15ClO — CID 121009879

IUPAC2,2-dimethyl-4-phenylbutanoyl chloride
SMILESCC(C)(CCc1ccccc1)C(=O)Cl
InChIInChI=1S/C12H15ClO/c1-12(2,11(13)14)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyKGILTJFMPUKPSP-UHFFFAOYSA-N
MW210.70 g/mol
LogP3.41
Rot. Bonds4

About 2,2-dimethyl-4-phenylbutanoyl chloride

2,2-dimethyl-4-phenylbutanoyl chloride (PubChem CID 121009879) has the molecular formula C12H15ClO and a molecular weight of 210.70 g/mol. Its IUPAC name is 2,2-dimethyl-4-phenylbutanoyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-4-phenylbutanoyl chloride
PubChem CID121009879
Molecular FormulaC12H15ClO
Molecular Weight210.70 g/mol
Exact Mass210.08
IUPAC Name2,2-dimethyl-4-phenylbutanoyl chloride
SMILESCC(C)(CCc1ccccc1)C(=O)Cl
InChIInChI=1S/C12H15ClO/c1-12(2,11(13)14)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
InChIKeyKGILTJFMPUKPSP-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 53.41
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

1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
bis(2-methyl-4-phenylbutan-2-yl) oxalate
CID 163946478
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
4-hydroxy-4-methyl-6-phenylhexan-2-one
CID 101034765
2,2-dimethyl-4-phenylbutan-1-ol
CID 59141048
ethane;3-phenylpropanoyl chloride
CID 90742356
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569
2-hydroxy-2-methyl-4-phenylbutanal
CID 10241365
2-[(2-methyl-4-phenylbutan-2-yl)amino]-2-oxoacetic acid
CID 82129385
3,3-dimethyl-5-phenylpentanoic acid;ethane;propane
CID 142907500
N,2-dihydroxy-2-methyl-4-phenylbutanamide
CID 18686340

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-phenylbutanoyl chloride?
The IUPAC name of 2,2-dimethyl-4-phenylbutanoyl chloride (CID 121009879) is 2,2-dimethyl-4-phenylbutanoyl chloride.
What is the SMILES notation for 2,2-dimethyl-4-phenylbutanoyl chloride?
The canonical SMILES for 2,2-dimethyl-4-phenylbutanoyl chloride is CC(C)(CCc1ccccc1)C(=O)Cl.
What is the InChIKey of 2,2-dimethyl-4-phenylbutanoyl chloride?
The InChIKey is KGILTJFMPUKPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO/c1-12(2,11(13)14)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-phenylbutanoyl chloride?
2,2-dimethyl-4-phenylbutanoyl chloride has a molecular weight of 210.70 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-phenylbutanoyl chloride is sourced from PubChem (CID 121009879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).