(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one

C₁₈H₂₁NO₂ — CID 135495521

About (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one

(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one (PubChem CID 135495521) has the molecular formula C₁₈H₂₁NO₂ and a molecular weight of 283.37 g/mol. Its IUPAC name is (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one.

Molecular Properties

• Compound Name: (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
• PubChem CID: 135495521
• Molecular Formula: C₁₈H₂₁NO₂
• Molecular Weight: 283.37 g/mol
• Exact Mass: 283.16
• IUPAC Name: (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
• SMILES: C=CC/N=C1\CC(C)(C)CC(=O)\C1=C(/O)c1ccccc1
• InChI: InChI=1S/C18H21NO2/c1-4-10-19-14-11-18(2,3)12-15(20)16(14)17(21)13-8-6-5-7-9-13/h4-9,21H,1,10-12H2,2-3H3/b17-16-,19-14+
• InChIKey: DVUWMJBPIFKJQA-KDYFPVMDSA-N
• XLogP: 3.97
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	283.37
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?

The IUPAC name of (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one (CID 135495521) is (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one.

What is the SMILES notation for (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?

The canonical SMILES for (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one is C=CC/N=C1\CC(C)(C)CC(=O)\C1=C(/O)c1ccccc1.

What is the InChIKey of (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?

The InChIKey is DVUWMJBPIFKJQA-KDYFPVMDSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-10-19-14-11-18(2,3)12-15(20)16(14)17(21)13-8-6-5-7-9-13/h4-9,21H,1,10-12H2,2-3H3/b17-16-,19-14+.

What are the key properties of (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?

(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one is sourced from PubChem (CID 135495521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135495521 — identifiers, structure, computed properties (public domain)

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