methyl 2-chloro-2-(3,4-dimethylphenyl)acetate

C11H13ClO2 — CID 62224922

IUPACmethyl 2-chloro-2-(3,4-dimethylphenyl)acetate
SMILESCOC(=O)C(Cl)c1ccc(C)c(C)c1
InChIInChI=1S/C11H13ClO2/c1-7-4-5-9(6-8(7)2)10(12)11(13)14-3/h4-6,10H,1-3H3
InChIKeyVCBPPXWQTNNXPR-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.76
Rot. Bonds2

About methyl 2-chloro-2-(3,4-dimethylphenyl)acetate

methyl 2-chloro-2-(3,4-dimethylphenyl)acetate (PubChem CID 62224922) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is methyl 2-chloro-2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(3,4-dimethylphenyl)acetate
PubChem CID62224922
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-chloro-2-(3,4-dimethylphenyl)acetate
SMILESCOC(=O)C(Cl)c1ccc(C)c(C)c1
InChIInChI=1S/C11H13ClO2/c1-7-4-5-9(6-8(7)2)10(12)11(13)14-3/h4-6,10H,1-3H3
InChIKeyVCBPPXWQTNNXPR-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate
CID 115525358
methyl 2-chloro-2-(3-iodophenyl)acetate
CID 126977832
1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 130894180
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098
methyl 2-anilino-2-(3,4-dimethylphenyl)acetate
CID 60990951
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
methyl 2-(cyclopentylamino)-2-(3,4-dimethylphenyl)acetate
CID 54894017
2-(3,4-dimethylphenyl)-2-methoxyacetic acid
CID 83224323
methyl 3-(3-chloro-4-methylphenyl)-3-hydroxy-2-methylpropanoate
CID 106818489
methyl 2-amino-2-(4-chloro-3-methylphenyl)acetate
CID 130059187
methyl 2-chloro-2-(3-cyclopropylphenyl)acetate
CID 79979811

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(3,4-dimethylphenyl)acetate?
The IUPAC name of methyl 2-chloro-2-(3,4-dimethylphenyl)acetate (CID 62224922) is methyl 2-chloro-2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for methyl 2-chloro-2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for methyl 2-chloro-2-(3,4-dimethylphenyl)acetate is COC(=O)C(Cl)c1ccc(C)c(C)c1.
What is the InChIKey of methyl 2-chloro-2-(3,4-dimethylphenyl)acetate?
The InChIKey is VCBPPXWQTNNXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-7-4-5-9(6-8(7)2)10(12)11(13)14-3/h4-6,10H,1-3H3.
What are the key properties of methyl 2-chloro-2-(3,4-dimethylphenyl)acetate?
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate has a molecular weight of 212.68 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 62224922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).