1-Heptafluorobutyryloxy-2-methylpentane

C₁₀H₁₃F₇O₂ — CID 537610

About 1-Heptafluorobutyryloxy-2-methylpentane

1-Heptafluorobutyryloxy-2-methylpentane (PubChem CID 537610) has the molecular formula C₁₀H₁₃F₇O₂ and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

• Compound Name: 1-Heptafluorobutyryloxy-2-methylpentane
• PubChem CID: 537610
• Molecular Formula: C₁₀H₁₃F₇O₂
• Molecular Weight: 298.20 g/mol
• Exact Mass: 298.08
• IUPAC Name: 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate
• SMILES: CCCC(C)COC(=O)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C10H13F7O2/c1-3-4-6(2)5-19-7(18)8(11,12)9(13,14)10(15,16)17/h6H,3-5H2,1-2H3
• InChIKey: OAVKNMKBMUDCCL-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.20
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-Heptafluorobutyryloxy-2-methylpentane?

The IUPAC name of 1-Heptafluorobutyryloxy-2-methylpentane (CID 537610) is 2-methylpentyl 2,2,3,3,4,4,4-heptafluorobutanoate.

What is the SMILES notation for 1-Heptafluorobutyryloxy-2-methylpentane?

The canonical SMILES for 1-Heptafluorobutyryloxy-2-methylpentane is CCCC(C)COC(=O)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-Heptafluorobutyryloxy-2-methylpentane?

The InChIKey is OAVKNMKBMUDCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7O2/c1-3-4-6(2)5-19-7(18)8(11,12)9(13,14)10(15,16)17/h6H,3-5H2,1-2H3.

What are the key properties of 1-Heptafluorobutyryloxy-2-methylpentane?

1-Heptafluorobutyryloxy-2-methylpentane has a molecular weight of 298.20 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-Heptafluorobutyryloxy-2-methylpentane is sourced from PubChem (CID 537610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 537610 — identifiers, structure, computed properties (public domain)

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