3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane

C21H35NO2 — CID 91454508

IUPAC3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane
SMILESCC.CC.Cc1cc(C)n(C)c(=O)c1C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C17H23NO2.2C2H6/c1-12-11-13(2)18(3)17(20)16(12)15(19)10-9-14-7-5-4-6-8-14;2*1-2/h9-11,14H,4-8H2,1-3H3;2*1-2H3/b10-9+;;
InChIKeyQYSVQEXVGRANDK-TTWKNDKESA-N
MW333.52 g/mol
LogP5.37
Rot. Bonds3

About 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane

3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane (PubChem CID 91454508) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane.

Molecular Properties

Compound Name3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane
PubChem CID91454508
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane
SMILESCC.CC.Cc1cc(C)n(C)c(=O)c1C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C17H23NO2.2C2H6/c1-12-11-13(2)18(3)17(20)16(12)15(19)10-9-14-7-5-4-6-8-14;2*1-2/h9-11,14H,4-8H2,1-3H3;2*1-2H3/b10-9+;;
InChIKeyQYSVQEXVGRANDK-TTWKNDKESA-N
XLogP5.37
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane?
The IUPAC name of 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane (CID 91454508) is 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane.
What is the SMILES notation for 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane?
The canonical SMILES for 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane is CC.CC.Cc1cc(C)n(C)c(=O)c1C(=O)/C=C/C1CCCCC1.
What is the InChIKey of 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane?
The InChIKey is QYSVQEXVGRANDK-TTWKNDKESA-N. The full InChI is InChI=1S/C17H23NO2.2C2H6/c1-12-11-13(2)18(3)17(20)16(12)15(19)10-9-14-7-5-4-6-8-14;2*1-2/h9-11,14H,4-8H2,1-3H3;2*1-2H3/b10-9+;;.
What are the key properties of 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane?
3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane has a molecular weight of 333.52 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,6-trimethylpyridin-2-one;ethane is sourced from PubChem (CID 91454508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).