2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

C20H27NO3 — CID 54546894

IUPAC2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCCON=C(CC)C1C(=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/h8-9,15,20H,6-7,10-11H2,1-5H3
InChIKeyZHDPLQKJJVUBDP-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.05
Rot. Bonds5

About 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione

2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (PubChem CID 54546894) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
PubChem CID54546894
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione
SMILESCCON=C(CC)C1C(=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/h8-9,15,20H,6-7,10-11H2,1-5H3
InChIKeyZHDPLQKJJVUBDP-UHFFFAOYSA-N
XLogP4.05
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione (CID 54546894) is 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is CCON=C(CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O.
What is the InChIKey of 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
The InChIKey is ZHDPLQKJJVUBDP-UHFFFAOYSA-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/h8-9,15,20H,6-7,10-11H2,1-5H3.
What are the key properties of 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione?
2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione has a molecular weight of 329.44 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-ethylcarbonimidoyl)-5-(2,4,6-trimethylphenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 54546894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).