ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate

C13H17ClO2 — CID 105426730

IUPACethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-5-16-12(15)13(3,4)10-7-6-9(2)11(14)8-10/h6-8H,5H2,1-4H3
InChIKeyIEXVUFXTIJKHMK-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.49
Rot. Bonds3

About ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate

ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate (PubChem CID 105426730) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
PubChem CID105426730
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Nameethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H17ClO2/c1-5-16-12(15)13(3,4)10-7-6-9(2)11(14)8-10/h6-8H,5H2,1-4H3
InChIKeyIEXVUFXTIJKHMK-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(3-chloro-4-hydroxyphenyl)-2-methylpropanoate
CID 105426673
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-methylpropanoate
CID 105426760
ethyl 2-(4-amino-3-hydroxyphenyl)-2-methylpropanoate
CID 171524630
ethyl 2-(4-iodophenyl)-2-methylpropanoate
CID 18801050
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
ethyl 2-(2,5-dimethylphenyl)-2-methylpropanoate
CID 62550626
ethyl 2-[4-(aminomethyl)-3-(hydroxymethyl)phenyl]-2-methylpropanoate
CID 175319480
ethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methylpropanoate
CID 107289959
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984759
ethyl 2-(4-methanethioylphenyl)-2-methylpropanoate
CID 87118214

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate (CID 105426730) is ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate is CCOC(=O)C(C)(C)c1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate?
The InChIKey is IEXVUFXTIJKHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-5-16-12(15)13(3,4)10-7-6-9(2)11(14)8-10/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate?
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate has a molecular weight of 240.73 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate is sourced from PubChem (CID 105426730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).