3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane

C22H37NO2 — CID 91052137

IUPAC3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane
SMILESCC.CC.Cc1c(C)c(C)n(C)c(=O)c1C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C18H25NO2.2C2H6/c1-12-13(2)17(18(21)19(4)14(12)3)16(20)11-10-15-8-6-5-7-9-15;2*1-2/h10-11,15H,5-9H2,1-4H3;2*1-2H3/b11-10+;;
InChIKeyYKHRMEYFRCIYID-BGNBUWATSA-N
MW347.54 g/mol
LogP5.68
Rot. Bonds3

About 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane

3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane (PubChem CID 91052137) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane.

Molecular Properties

Compound Name3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane
PubChem CID91052137
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane
SMILESCC.CC.Cc1c(C)c(C)n(C)c(=O)c1C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C18H25NO2.2C2H6/c1-12-13(2)17(18(21)19(4)14(12)3)16(20)11-10-15-8-6-5-7-9-15;2*1-2/h10-11,15H,5-9H2,1-4H3;2*1-2H3/b11-10+;;
InChIKeyYKHRMEYFRCIYID-BGNBUWATSA-N
XLogP5.68
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 55.68
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]-1,4,5,6-tetramethylpyridin-2-one;ethane?
The IUPAC name of 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane (CID 91052137) is 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane.
What is the SMILES notation for 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane?
The canonical SMILES for 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane is CC.CC.Cc1c(C)c(C)n(C)c(=O)c1C(=O)/C=C/C1CCCCC1.
What is the InChIKey of 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane?
The InChIKey is YKHRMEYFRCIYID-BGNBUWATSA-N. The full InChI is InChI=1S/C18H25NO2.2C2H6/c1-12-13(2)17(18(21)19(4)14(12)3)16(20)11-10-15-8-6-5-7-9-15;2*1-2/h10-11,15H,5-9H2,1-4H3;2*1-2H3/b11-10+;;.
What are the key properties of 3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane?
3-[(E)-3-cyclohexylprop-2-enoyl]-1,4,5,6-tetramethylpyridin-2-one;ethane has a molecular weight of 347.54 g/mol, XLogP of 5.68, 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]-1,4,5,6-tetramethylpyridin-2-one;ethane is sourced from PubChem (CID 91052137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).