ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate

C14H17NO3 — CID 135183567

IUPACethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cc(C)c(C#N)c1C
InChIInChI=1S/C14H17NO3/c1-5-17-13(16)8-18-14-10(3)6-9(2)12(7-15)11(14)4/h6H,5,8H2,1-4H3
InChIKeyDGUFKIAFKLUUIM-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.43
Rot. Bonds4

About ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate

ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate (PubChem CID 135183567) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate
PubChem CID135183567
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate
SMILESCCOC(=O)COc1c(C)cc(C)c(C#N)c1C
InChIInChI=1S/C14H17NO3/c1-5-17-13(16)8-18-14-10(3)6-9(2)12(7-15)11(14)4/h6H,5,8H2,1-4H3
InChIKeyDGUFKIAFKLUUIM-UHFFFAOYSA-N
XLogP2.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204
ethyl 2-(3,4,5-trimethylphenoxy)acetate
CID 141147627
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-(3-chloro-2-cyanophenoxy)acetate
CID 79035534
ethyl 2-(4-tert-butyl-2-methyl-6-sulfanylphenoxy)acetate
CID 58106112
ethyl 2-(4-bromo-2,3,5-trimethylphenoxy)acetate
CID 86047360
ethyl 2-(4-bromo-2-formyl-6-methylphenoxy)acetate
CID 112620712
(4-cyanophenyl)methyl 2-(2,4,6-trimethylphenoxy)acetate
CID 7997786
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
ethyl 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 4513854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate?
The IUPAC name of ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate (CID 135183567) is ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate is CCOC(=O)COc1c(C)cc(C)c(C#N)c1C.
What is the InChIKey of ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate?
The InChIKey is DGUFKIAFKLUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-5-17-13(16)8-18-14-10(3)6-9(2)12(7-15)11(14)4/h6H,5,8H2,1-4H3.
What are the key properties of ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate?
ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate has a molecular weight of 247.29 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-cyano-2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 135183567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).