C-12 massoia lactone

C₁₂H₂₀O₂ — CID 71351181

About C-12 massoia lactone

C-12 massoia lactone (PubChem CID 71351181) has the molecular formula C₁₂H₂₀O₂ and a molecular weight of 196.29 g/mol. Its IUPAC name is (2R)-2-heptyl-2,3-dihydropyran-6-one.

Molecular Properties

• Compound Name: C-12 massoia lactone
• PubChem CID: 71351181
• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.15
• IUPAC Name: (2R)-2-heptyl-2,3-dihydropyran-6-one
• SMILES: CCCCCCC[C@@H]1CC=CC(=O)O1
• InChI: InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3/t11-/m1/s1
• InChIKey: XPTXKXKPWKNYKB-LLVKDONJSA-N
• XLogP: 3.22
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	196.29
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of C-12 massoia lactone?

The IUPAC name of C-12 massoia lactone (CID 71351181) is (2R)-2-heptyl-2,3-dihydropyran-6-one.

What is the SMILES notation for C-12 massoia lactone?

The canonical SMILES for C-12 massoia lactone is CCCCCCC[C@@H]1CC=CC(=O)O1.

What is the InChIKey of C-12 massoia lactone?

The InChIKey is XPTXKXKPWKNYKB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H20O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h7,10-11H,2-6,8-9H2,1H3/t11-/m1/s1.

What are the key properties of C-12 massoia lactone?

C-12 massoia lactone has a molecular weight of 196.29 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for C-12 massoia lactone is sourced from PubChem (CID 71351181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71351181 — identifiers, structure, computed properties (public domain)

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