ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate

C17H21NO3 — CID 21387742

IUPACethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate
SMILESCCOC(=O)CCC(=O)C(C#N)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H21NO3/c1-5-21-16(20)7-6-15(19)14(10-18)17-12(3)8-11(2)9-13(17)4/h8-9,14H,5-7H2,1-4H3
InChIKeySRKIDHBDFWFVRZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.13
Rot. Bonds6

About ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate

ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate (PubChem CID 21387742) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate
PubChem CID21387742
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate
SMILESCCOC(=O)CCC(=O)C(C#N)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H21NO3/c1-5-21-16(20)7-6-15(19)14(10-18)17-12(3)8-11(2)9-13(17)4/h8-9,14H,5-7H2,1-4H3
InChIKeySRKIDHBDFWFVRZ-UHFFFAOYSA-N
XLogP3.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 4-hydroxy-4-(2,4,6-trimethylphenyl)pentanoate
CID 66321481
diethyl 4-cyanoheptanedioate
CID 14911872
ethyl 5-amino-4-oxohexanoate
CID 76602913
diethyl (2R)-2-cyanopentanedioate
CID 51381364
4-oxo-2-(2,4,6-trimethylphenyl)pentanenitrile
CID 83704521
[cyano-(2,4,6-trimethylphenyl)methyl] acetate
CID 83534675
ethyl 3-(2,5-dimethylphenyl)sulfanylpropanoate
CID 43242907
ethyl 3-(2-methoxy-4,6-dimethylphenyl)propanoate
CID 106681194
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816762

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate?
The IUPAC name of ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate (CID 21387742) is ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate.
What is the SMILES notation for ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate?
The canonical SMILES for ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate is CCOC(=O)CCC(=O)C(C#N)c1c(C)cc(C)cc1C.
What is the InChIKey of ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate?
The InChIKey is SRKIDHBDFWFVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-5-21-16(20)7-6-15(19)14(10-18)17-12(3)8-11(2)9-13(17)4/h8-9,14H,5-7H2,1-4H3.
What are the key properties of ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate?
ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate has a molecular weight of 287.36 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-oxo-5-(2,4,6-trimethylphenyl)pentanoate is sourced from PubChem (CID 21387742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).