5,5-dimethyl-4-propyloxan-2-one

C₁₀H₁₈O₂ — CID 143693600

About 5,5-dimethyl-4-propyloxan-2-one

5,5-dimethyl-4-propyloxan-2-one (PubChem CID 143693600) has the molecular formula C₁₀H₁₈O₂ and a molecular weight of 170.25 g/mol. Its IUPAC name is 5,5-dimethyl-4-propyloxan-2-one.

Molecular Properties

• Compound Name: 5,5-dimethyl-4-propyloxan-2-one
• PubChem CID: 143693600
• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.13
• IUPAC Name: 5,5-dimethyl-4-propyloxan-2-one
• SMILES: CCCC1CC(=O)OCC1(C)C
• InChI: InChI=1S/C10H18O2/c1-4-5-8-6-9(11)12-7-10(8,2)3/h8H,4-7H2,1-3H3
• InChIKey: HWVNMOAYOCPTGM-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	170.25
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-propyloxan-2-one?

The IUPAC name of 5,5-dimethyl-4-propyloxan-2-one (CID 143693600) is 5,5-dimethyl-4-propyloxan-2-one.

What is the SMILES notation for 5,5-dimethyl-4-propyloxan-2-one?

The canonical SMILES for 5,5-dimethyl-4-propyloxan-2-one is CCCC1CC(=O)OCC1(C)C.

What is the InChIKey of 5,5-dimethyl-4-propyloxan-2-one?

The InChIKey is HWVNMOAYOCPTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-5-8-6-9(11)12-7-10(8,2)3/h8H,4-7H2,1-3H3.

What are the key properties of 5,5-dimethyl-4-propyloxan-2-one?

5,5-dimethyl-4-propyloxan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-4-propyloxan-2-one is sourced from PubChem (CID 143693600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143693600 — identifiers, structure, computed properties (public domain)

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