3-Hydroxy-.beta.-damascone

C₁₃H₂₀O₂ — CID 5366075

About 3-Hydroxy-.beta.-damascone

3-Hydroxy-.beta.-damascone (PubChem CID 5366075) has the molecular formula C₁₃H₂₀O₂ and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one.

Molecular Properties

• Compound Name: 3-Hydroxy-.beta.-damascone
• PubChem CID: 5366075
• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.15
• IUPAC Name: (E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
• SMILES: C/C=C/C(=O)C1=C(C)C(O)CCC1(C)C
• InChI: InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+
• InChIKey: NOORESDHJXLGAO-AATRIKPKSA-N
• XLogP: 2.63
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	208.30
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-Hydroxy-.beta.-damascone?

The IUPAC name of 3-Hydroxy-.beta.-damascone (CID 5366075) is (E)-1-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one.

What is the SMILES notation for 3-Hydroxy-.beta.-damascone?

The canonical SMILES for 3-Hydroxy-.beta.-damascone is C/C=C/C(=O)C1=C(C)C(O)CCC1(C)C.

What is the InChIKey of 3-Hydroxy-.beta.-damascone?

The InChIKey is NOORESDHJXLGAO-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-11(15)12-9(2)10(14)7-8-13(12,3)4/h5-6,10,14H,7-8H2,1-4H3/b6-5+.

What are the key properties of 3-Hydroxy-.beta.-damascone?

3-Hydroxy-.beta.-damascone has a molecular weight of 208.30 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Hydroxy-.beta.-damascone is sourced from PubChem (CID 5366075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5366075 — identifiers, structure, computed properties (public domain)

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