2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H21NO3 — CID 135416786

IUPAC2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1ccccc1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO3/c1-4-21-16-8-6-5-7-13(16)18-11-12-14(19)9-17(2,3)10-15(12)20/h5-8,11,19H,4,9-10H2,1-3H3/b18-11+
InChIKeyJVWHYHNXENHKBQ-WOJGMQOQSA-N
MW287.36 g/mol
LogP3.99
Rot. Bonds4

About 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135416786) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135416786
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1ccccc1/N=C/C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO3/c1-4-21-16-8-6-5-7-13(16)18-11-12-14(19)9-17(2,3)10-15(12)20/h5-8,11,19H,4,9-10H2,1-3H3/b18-11+
InChIKeyJVWHYHNXENHKBQ-WOJGMQOQSA-N
XLogP3.99
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-Methoxyanilino)ethylidene]-5-phenylcyclohexane-1,3-dione
CID 135438901
2-{[(2-Ethoxyphenyl)amino]methylene}-5-phenyl-1,3-cyclohexanedione
CID 135401660
3-[1-(2-Ethoxy-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485023
2-{[(3-Methoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135473481
2-[1-(2-Methoxyanilino)butylidene]-5-phenyl-1,3-cyclohexanedione
CID 135401396
2-[(2-Methoxyanilino)methylene]-5-phenylcyclohexane-1,3-dione
CID 135401652
2-[C-ethyl-N-(2-methoxyphenyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135460473
2-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 155528926
2-[(4-Methoxyanilino)methylene]-1,3-cyclohexanedione
CID 135432631
2-{[(2,5-Dimethoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135449275
2-[1-(2-Methoxyanilino)pentylidene]-5-phenyl-1,3-cyclohexanedione
CID 135401399
2-{[(4-Methoxyphenyl)amino]methylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135403077

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135416786) is 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCOc1ccccc1/N=C/C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is JVWHYHNXENHKBQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-21-16-8-6-5-7-13(16)18-11-12-14(19)9-17(2,3)10-15(12)20/h5-8,11,19H,4,9-10H2,1-3H3/b18-11+.
What are the key properties of 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135416786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).