3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile

C18H21NO2 — CID 166945731

IUPAC3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile
SMILESCCC1(Oc2ccccc2C)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C18H21NO2/c1-5-18(21-15-9-7-6-8-13(15)2)10-14(11-19)16(20)17(3,4)12-18/h6-10H,5,12H2,1-4H3
InChIKeyATHAKKZQJPLHIE-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.97
Rot. Bonds3

About 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile

3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile (PubChem CID 166945731) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile
PubChem CID166945731
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile
SMILESCCC1(Oc2ccccc2C)C=C(C#N)C(=O)C(C)(C)C1
InChIInChI=1S/C18H21NO2/c1-5-18(21-15-9-7-6-8-13(15)2)10-14(11-19)16(20)17(3,4)12-18/h6-10H,5,12H2,1-4H3
InChIKeyATHAKKZQJPLHIE-UHFFFAOYSA-N
XLogP3.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile?
The IUPAC name of 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile (CID 166945731) is 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile.
What is the SMILES notation for 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile?
The canonical SMILES for 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile is CCC1(Oc2ccccc2C)C=C(C#N)C(=O)C(C)(C)C1.
What is the InChIKey of 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile?
The InChIKey is ATHAKKZQJPLHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-5-18(21-15-9-7-6-8-13(15)2)10-14(11-19)16(20)17(3,4)12-18/h6-10H,5,12H2,1-4H3.
What are the key properties of 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile?
3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile has a molecular weight of 283.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,5-dimethyl-3-(2-methylphenoxy)-6-oxocyclohexene-1-carbonitrile is sourced from PubChem (CID 166945731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).