(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C₁₈H₂₂O₃ — CID 170691361

About (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 170691361) has the molecular formula C₁₈H₂₂O₃ and a molecular weight of 286.37 g/mol. Its IUPAC name is (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• PubChem CID: 170691361
• Molecular Formula: C₁₈H₂₂O₃
• Molecular Weight: 286.37 g/mol
• Exact Mass: 286.16
• IUPAC Name: (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• SMILES: COc1cc(/C=C2\C(=O)C3(C)CCC2C3(C)C)ccc1O
• InChI: InChI=1S/C18H22O3/c1-17(2)13-7-8-18(17,3)16(20)12(13)9-11-5-6-14(19)15(10-11)21-4/h5-6,9-10,13,19H,7-8H2,1-4H3/b12-9-
• InChIKey: MUTKBPSBDKBMIR-XFXZXTDPSA-N
• XLogP: 3.81
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.37
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?

The IUPAC name of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 170691361) is (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?

The canonical SMILES for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is COc1cc(/C=C2\C(=O)C3(C)CCC2C3(C)C)ccc1O.

What is the InChIKey of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?

The InChIKey is MUTKBPSBDKBMIR-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H22O3/c1-17(2)13-7-8-18(17,3)16(20)12(13)9-11-5-6-14(19)15(10-11)21-4/h5-6,9-10,13,19H,7-8H2,1-4H3/b12-9-.

What are the key properties of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?

(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 286.37 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 170691361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170691361 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.