2,2-dimethyl-3-phenoxypropanoyl chloride

C11H13ClO2 — CID 82040727

IUPAC2,2-dimethyl-3-phenoxypropanoyl chloride
SMILESCC(C)(COc1ccccc1)C(=O)Cl
InChIInChI=1S/C11H13ClO2/c1-11(2,10(12)13)8-14-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyXLKWRRJRHGBPQY-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.86
Rot. Bonds4

About 2,2-dimethyl-3-phenoxypropanoyl chloride

2,2-dimethyl-3-phenoxypropanoyl chloride (PubChem CID 82040727) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 2,2-dimethyl-3-phenoxypropanoyl chloride.

Molecular Properties

Compound Name2,2-dimethyl-3-phenoxypropanoyl chloride
PubChem CID82040727
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name2,2-dimethyl-3-phenoxypropanoyl chloride
SMILESCC(C)(COc1ccccc1)C(=O)Cl
InChIInChI=1S/C11H13ClO2/c1-11(2,10(12)13)8-14-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyXLKWRRJRHGBPQY-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride
CID 82041206
2,2-dimethyl-3-phenoxypropanehydrazide
CID 79626313
2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride
CID 139838807
2-methyl-3-phenoxy-2-phenylpropanoic acid
CID 174875676
chloromethane;2-phenoxyacetic acid
CID 157255542
3-(4-aminophenoxy)-2,2-dimethyl-N-phenylpropanamide
CID 61035217
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125
ethyl 2-chloro-2-methyl-3-phenoxypropanoate
CID 23615645
2,2-dimethyl-3-(4-phenylphenoxy)propanehydrazide
CID 79629052
N-[(2-chlorophenyl)methyl]-N-hydroxy-2,2-dimethyl-3-phenoxypropanamide
CID 134104626
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
2,2-difluoropropoxybenzene
CID 10997493

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-phenoxypropanoyl chloride?
The IUPAC name of 2,2-dimethyl-3-phenoxypropanoyl chloride (CID 82040727) is 2,2-dimethyl-3-phenoxypropanoyl chloride.
What is the SMILES notation for 2,2-dimethyl-3-phenoxypropanoyl chloride?
The canonical SMILES for 2,2-dimethyl-3-phenoxypropanoyl chloride is CC(C)(COc1ccccc1)C(=O)Cl.
What is the InChIKey of 2,2-dimethyl-3-phenoxypropanoyl chloride?
The InChIKey is XLKWRRJRHGBPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-11(2,10(12)13)8-14-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-phenoxypropanoyl chloride?
2,2-dimethyl-3-phenoxypropanoyl chloride has a molecular weight of 212.68 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-phenoxypropanoyl chloride is sourced from PubChem (CID 82040727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).