5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one

C22H29NO4 — CID 135998889

IUPAC5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)c(C(C)=O)c2C)CC1=O
InChIInChI=1S/C22H29NO4/c1-7-17(23-27-8-2)22-18(25)10-16(11-19(22)26)21-13(4)9-12(3)20(14(21)5)15(6)24/h9,16,25H,7-8,10-11H2,1-6H3/b23-17+
InChIKeyJQLUPCVBJIXLEQ-HAVVHWLPSA-N
MW371.48 g/mol
LogP4.88
Rot. Bonds6

About 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one

5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135998889) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135998889
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)c(C(C)=O)c2C)CC1=O
InChIInChI=1S/C22H29NO4/c1-7-17(23-27-8-2)22-18(25)10-16(11-19(22)26)21-13(4)9-12(3)20(14(21)5)15(6)24/h9,16,25H,7-8,10-11H2,1-6H3/b23-17+
InChIKeyJQLUPCVBJIXLEQ-HAVVHWLPSA-N
XLogP4.88
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Tralkoxydim
CID 135492483
4-(1-(Ethoxyimino)propyl)-5-hydroxy-2',4',6'-trimethyl-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
CID 135474890
Butroxydim
CID 135405255
4-[4-[(Z)-N-Ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid
CID 165363624
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 135741327
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135939025
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135998890
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135998892
3-hydroxy-5-[3-[3-hydroxy-5-oxo-4-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-3-en-1-yl]phenyl]-2-[(E)-N-prop-2-enoxy-C-propylcarbonimidoyl]cyclohex-2-en-1-one
CID 135998893
2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-[3-[4-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135998896
2-[(E)-N-ethoxy-C-methylcarbonimidoyl]-5-[4-[4-[(E)-N-ethoxy-C-methylcarbonimidoyl]-3-hydroxy-5-oxocyclohex-3-en-1-yl]phenyl]-3-hydroxycyclohex-2-en-1-one
CID 135998891
1-(4-(3-Acetyl-2,4,6-trimethylphenyl)-2,6-cyclohexanedionyl)-O-ethyl propionaldehyde oxime
CID 44153207

Frequently Asked Questions

What is the IUPAC name of 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one (CID 135998889) is 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)c(C(C)=O)c2C)CC1=O.
What is the InChIKey of 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is JQLUPCVBJIXLEQ-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H29NO4/c1-7-17(23-27-8-2)22-18(25)10-16(11-19(22)26)21-13(4)9-12(3)20(14(21)5)15(6)24/h9,16,25H,7-8,10-11H2,1-6H3/b23-17+.
What are the key properties of 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one?
5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 371.48 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetyl-2,4,6-trimethylphenyl)-2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135998889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).