ethyl 2-(4-cyano-2-methylphenoxy)pentanoate

C15H19NO3 — CID 143123219

IUPACethyl 2-(4-cyano-2-methylphenoxy)pentanoate
SMILESCCCC(Oc1ccc(C#N)cc1C)C(=O)OCC
InChIInChI=1S/C15H19NO3/c1-4-6-14(15(17)18-5-2)19-13-8-7-12(10-16)9-11(13)3/h7-9,14H,4-6H2,1-3H3
InChIKeyXXPXWHNAJPWKEO-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.98
Rot. Bonds6

About ethyl 2-(4-cyano-2-methylphenoxy)pentanoate

ethyl 2-(4-cyano-2-methylphenoxy)pentanoate (PubChem CID 143123219) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 2-(4-cyano-2-methylphenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(4-cyano-2-methylphenoxy)pentanoate
PubChem CID143123219
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Nameethyl 2-(4-cyano-2-methylphenoxy)pentanoate
SMILESCCCC(Oc1ccc(C#N)cc1C)C(=O)OCC
InChIInChI=1S/C15H19NO3/c1-4-6-14(15(17)18-5-2)19-13-8-7-12(10-16)9-11(13)3/h7-9,14H,4-6H2,1-3H3
InChIKeyXXPXWHNAJPWKEO-UHFFFAOYSA-N
XLogP2.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-chloro-4-cyanophenoxy)butanoate
CID 60667384
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
2-(4-cyano-2-nitrophenoxy)pentanehydrazide
CID 83047253
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
CID 83037606
ethyl 2-(3-chloro-2-cyanophenoxy)pentanoate
CID 83037631
ethyl 2-(2-chloro-4-cyanophenoxy)-2-fluoroacetate
CID 79356473
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
ethyl 2-(4-amino-2-chlorophenoxy)pentanoate
CID 83034701
ethyl 2-[4-bromo-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83040549
ethyl 2-(4-bromo-2-formylphenoxy)pentanoate
CID 83041354
ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyano-2-methylphenoxy)pentanoate?
The IUPAC name of ethyl 2-(4-cyano-2-methylphenoxy)pentanoate (CID 143123219) is ethyl 2-(4-cyano-2-methylphenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(4-cyano-2-methylphenoxy)pentanoate?
The canonical SMILES for ethyl 2-(4-cyano-2-methylphenoxy)pentanoate is CCCC(Oc1ccc(C#N)cc1C)C(=O)OCC.
What is the InChIKey of ethyl 2-(4-cyano-2-methylphenoxy)pentanoate?
The InChIKey is XXPXWHNAJPWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-6-14(15(17)18-5-2)19-13-8-7-12(10-16)9-11(13)3/h7-9,14H,4-6H2,1-3H3.
What are the key properties of ethyl 2-(4-cyano-2-methylphenoxy)pentanoate?
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate has a molecular weight of 261.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyano-2-methylphenoxy)pentanoate is sourced from PubChem (CID 143123219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).