ethyl 3-(2-chlorophenyl)-2-methylpropanoate

C12H15ClO2 — CID 67450814

IUPACethyl 3-(2-chlorophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccccc1Cl
InChIInChI=1S/C12H15ClO2/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3
InChIKeyQMDRADWICAYRFV-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.08
Rot. Bonds4

About ethyl 3-(2-chlorophenyl)-2-methylpropanoate

ethyl 3-(2-chlorophenyl)-2-methylpropanoate (PubChem CID 67450814) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-2-methylpropanoate
PubChem CID67450814
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Nameethyl 3-(2-chlorophenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccccc1Cl
InChIInChI=1S/C12H15ClO2/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3
InChIKeyQMDRADWICAYRFV-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-2-methylpropanoate (CID 67450814) is ethyl 3-(2-chlorophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-2-methylpropanoate is CCOC(=O)C(C)Cc1ccccc1Cl.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-2-methylpropanoate?
The InChIKey is QMDRADWICAYRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-15-12(14)9(2)8-10-6-4-5-7-11(10)13/h4-7,9H,3,8H2,1-2H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-2-methylpropanoate?
ethyl 3-(2-chlorophenyl)-2-methylpropanoate has a molecular weight of 226.70 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-2-methylpropanoate is sourced from PubChem (CID 67450814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).