2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H21NO3 — CID 135423650

IUPAC2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C17H21NO3/c1-4-21-13-7-5-12(6-8-13)18-11-14-15(19)9-17(2,3)10-16(14)20/h5-8,11,19H,4,9-10H2,1-3H3/b18-11+
InChIKeyOEVRBOCQOHQKJM-WOJGMQOQSA-N
MW287.36 g/mol
LogP3.99
Rot. Bonds4

About 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135423650) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135423650
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCOc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C17H21NO3/c1-4-21-13-7-5-12(6-8-13)18-11-14-15(19)9-17(2,3)10-16(14)20/h5-8,11,19H,4,9-10H2,1-3H3/b18-11+
InChIKeyOEVRBOCQOHQKJM-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135423650) is 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCOc1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is OEVRBOCQOHQKJM-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO3/c1-4-21-13-7-5-12(6-8-13)18-11-14-15(19)9-17(2,3)10-16(14)20/h5-8,11,19H,4,9-10H2,1-3H3/b18-11+.
What are the key properties of 2-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(4-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-[(4-ethoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135423650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).