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

C20H27NO3 — CID 135492483

IUPAC2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+
InChIKeyDQFPEYARZIQXRM-LTGZKZEYSA-N
MW329.44 g/mol
LogP4.67
Rot. Bonds5

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

2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 135492483) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID135492483
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
InChIInChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+
InChIKeyDQFPEYARZIQXRM-LTGZKZEYSA-N
XLogP4.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 174379584
3-cyclopropyl-1,2-oxazole;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 174599216
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one;N-nitro-N-phenylnitramide
CID 174796434
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(6,7,8-trimethyl-2,3-dihydro-1,4-benzodithiin-5-yl)cyclohex-2-en-1-one
CID 135702395
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 91932632
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135702393
2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-methylsulfonylcyclohex-2-en-1-one
CID 151274125
5-(1-benzothiophen-4-yl)-2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 135626451
2-(1-hydroxypropylidene)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
CID 11000652
2-[(Z)-N-ethoxy-C-ethylcarbonimidoyl]-5-hexyl-3-hydroxycyclohex-2-en-1-one
CID 135556893
4-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-N,N-dimethyl-5-oxocyclohex-3-ene-1-carboxamide
CID 173411129
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 135492483) is 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is CCO/N=C(\CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O.
What is the InChIKey of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is DQFPEYARZIQXRM-LTGZKZEYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3/b21-16+.
What are the key properties of 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 329.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135492483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).