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

C26H35NO4 — CID 174864038

IUPACcyclohex-2-en-1-one;2-[(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.O=C1C=CCCC1
InChIInChI=1S/C20H27NO3.C6H8O/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;7-6-4-2-1-3-5-6/h8-9,15,22H,6-7,10-11H2,1-5H3;2,4H,1,3,5H2/b21-16+;
InChIKeyDFMHEAOOMHMICD-JEBHESKQSA-N
MW425.57 g/mol
LogP5.97
Rot. Bonds5

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

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 174864038) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Namecyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID174864038
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namecyclohex-2-en-1-one;2-[(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.O=C1C=CCCC1
InChIInChI=1S/C20H27NO3.C6H8O/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;7-6-4-2-1-3-5-6/h8-9,15,22H,6-7,10-11H2,1-5H3;2,4H,1,3,5H2/b21-16+;
InChIKeyDFMHEAOOMHMICD-JEBHESKQSA-N
XLogP5.97
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.97
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 174864038) is cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for cyclohex-2-en-1-one;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.O=C1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is DFMHEAOOMHMICD-JEBHESKQSA-N. The full InChI is InChI=1S/C20H27NO3.C6H8O/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;7-6-4-2-1-3-5-6/h8-9,15,22H,6-7,10-11H2,1-5H3;2,4H,1,3,5H2/b21-16+;.
What are the key properties of cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
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 425.57 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-ethylcarbonimidoyl]-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 174864038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).