methyl 2-chloro-2-methyl-3-phenylpropanoate

C11H13ClO2 — CID 563108

IUPACmethyl 2-chloro-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(Cl)Cc1ccccc1
InChIInChI=1S/C11H13ClO2/c1-11(12,10(13)14-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyOOUPJULROAEZBX-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.40
Rot. Bonds3

About methyl 2-chloro-2-methyl-3-phenylpropanoate

methyl 2-chloro-2-methyl-3-phenylpropanoate (PubChem CID 563108) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is methyl 2-chloro-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-chloro-2-methyl-3-phenylpropanoate
PubChem CID563108
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-chloro-2-methyl-3-phenylpropanoate
SMILESCOC(=O)C(C)(Cl)Cc1ccccc1
InChIInChI=1S/C11H13ClO2/c1-11(12,10(13)14-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyOOUPJULROAEZBX-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl 2-chloro-2-methyl-3-phenylpropanoate (CID 563108) is methyl 2-chloro-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl 2-chloro-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl 2-chloro-2-methyl-3-phenylpropanoate is COC(=O)C(C)(Cl)Cc1ccccc1.
What is the InChIKey of methyl 2-chloro-2-methyl-3-phenylpropanoate?
The InChIKey is OOUPJULROAEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-11(12,10(13)14-2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 2-chloro-2-methyl-3-phenylpropanoate?
methyl 2-chloro-2-methyl-3-phenylpropanoate has a molecular weight of 212.68 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 563108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).