XXYSQNWSJDONOS-UHFFFAOYSA-N

C₁₀H₁₅F₅O₂ — CID 91692429

About XXYSQNWSJDONOS-UHFFFAOYSA-N

XXYSQNWSJDONOS-UHFFFAOYSA-N (PubChem CID 91692429) has the molecular formula C₁₀H₁₅F₅O₂ and a molecular weight of 262.22 g/mol. Its IUPAC name is 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

• Compound Name: XXYSQNWSJDONOS-UHFFFAOYSA-N
• PubChem CID: 91692429
• Molecular Formula: C₁₀H₁₅F₅O₂
• Molecular Weight: 262.22 g/mol
• Exact Mass: 262.10
• IUPAC Name: 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate
• SMILES: CCCC(OC(=O)C(F)(F)C(F)(F)F)C(C)C
• InChI: InChI=1S/C10H15F5O2/c1-4-5-7(6(2)3)17-8(16)9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3
• InChIKey: XXYSQNWSJDONOS-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.22
LogP ≤ 5	3.55
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 XXYSQNWSJDONOS-UHFFFAOYSA-N?

The IUPAC name of XXYSQNWSJDONOS-UHFFFAOYSA-N (CID 91692429) is 2-methylhexan-3-yl 2,2,3,3,3-pentafluoropropanoate.

What is the SMILES notation for XXYSQNWSJDONOS-UHFFFAOYSA-N?

The canonical SMILES for XXYSQNWSJDONOS-UHFFFAOYSA-N is CCCC(OC(=O)C(F)(F)C(F)(F)F)C(C)C.

What is the InChIKey of XXYSQNWSJDONOS-UHFFFAOYSA-N?

The InChIKey is XXYSQNWSJDONOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F5O2/c1-4-5-7(6(2)3)17-8(16)9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3.

What are the key properties of XXYSQNWSJDONOS-UHFFFAOYSA-N?

XXYSQNWSJDONOS-UHFFFAOYSA-N has a molecular weight of 262.22 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for XXYSQNWSJDONOS-UHFFFAOYSA-N is sourced from PubChem (CID 91692429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91692429 — identifiers, structure, computed properties (public domain)

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