ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate

C14H17NO2 — CID 117049503

IUPACethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(C)(CC#N)c1cccc(C)c1
InChIInChI=1S/C14H17NO2/c1-4-17-13(16)14(3,8-9-15)12-7-5-6-11(2)10-12/h5-7,10H,4,8H2,1-3H3
InChIKeyDIQSSCJXMCTSJO-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate

ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate (PubChem CID 117049503) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
PubChem CID117049503
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
SMILESCCOC(=O)C(C)(CC#N)c1cccc(C)c1
InChIInChI=1S/C14H17NO2/c1-4-17-13(16)14(3,8-9-15)12-7-5-6-11(2)10-12/h5-7,10H,4,8H2,1-3H3
InChIKeyDIQSSCJXMCTSJO-UHFFFAOYSA-N
XLogP2.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
5-chloro-3-methyl-3-(3-methylphenyl)-4-oxopentanenitrile
CID 171078122
ethyl 2-methyl-2-(3-methylphenyl)-3-phenylpropanoate
CID 57419846
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
ethyl 2-(3-hydroxyphenyl)-2-methylbutanoate
CID 19091445
ethyl 3-cyano-2-(4-cyclopropylphenyl)-2-methylpropanoate
CID 117049494
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
ethyl 2-cyano-2-dimethoxyphosphoryloxy-2-(3-methylphenyl)acetate
CID 23583579
ethyl (2S)-3-hydroxy-2-methyl-2-(3-phenylphenyl)propanoate
CID 155818764
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate?
The IUPAC name of ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate (CID 117049503) is ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate.
What is the SMILES notation for ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate?
The canonical SMILES for ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate is CCOC(=O)C(C)(CC#N)c1cccc(C)c1.
What is the InChIKey of ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate?
The InChIKey is DIQSSCJXMCTSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-4-17-13(16)14(3,8-9-15)12-7-5-6-11(2)10-12/h5-7,10H,4,8H2,1-3H3.
What are the key properties of ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate?
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate has a molecular weight of 231.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 117049503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).