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

C₁₇H₂₁NO₃ — CID 135427842

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

3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135427842) has the molecular formula C₁₇H₂₁NO₃ and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 135427842
• Molecular Formula: C₁₇H₂₁NO₃
• Molecular Weight: 287.36 g/mol
• Exact Mass: 287.15
• IUPAC Name: 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
• SMILES: CC1(C)CC(=O)C(/C=N/CC(O)c2ccccc2)=C(O)C1
• InChI: InChI=1S/C17H21NO3/c1-17(2)8-14(19)13(15(20)9-17)10-18-11-16(21)12-6-4-3-5-7-12/h3-7,10,16,19,21H,8-9,11H2,1-2H3/b18-10+
• InChIKey: JLYBUWFIUGOMSV-VCHYOVAHSA-N
• XLogP: 2.99
• TPSA: 69.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.36
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?

The IUPAC name of 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135427842) is 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/CC(O)c2ccccc2)=C(O)C1.

What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?

The InChIKey is JLYBUWFIUGOMSV-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)8-14(19)13(15(20)9-17)10-18-11-16(21)12-6-4-3-5-7-12/h3-7,10,16,19,21H,8-9,11H2,1-2H3/b18-10+.

What are the key properties of 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?

3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[(2-hydroxy-2-phenylethyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135427842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135427842 — identifiers, structure, computed properties (public domain)

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