JSGWQBREWPDYLP-UHFFFAOYSA-N

C₁₄H₁₆F₈O₄ — CID 91742195

About JSGWQBREWPDYLP-UHFFFAOYSA-N

JSGWQBREWPDYLP-UHFFFAOYSA-N (PubChem CID 91742195) has the molecular formula C₁₄H₁₆F₈O₄ and a molecular weight of 400.26 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pent-4-en-2-yl butanedioate.

Molecular Properties

• Compound Name: JSGWQBREWPDYLP-UHFFFAOYSA-N
• PubChem CID: 91742195
• Molecular Formula: C₁₄H₁₆F₈O₄
• Molecular Weight: 400.26 g/mol
• Exact Mass: 400.09
• IUPAC Name: 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pent-4-en-2-yl butanedioate
• SMILES: C=CCC(C)OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
• InChI: InChI=1S/C14H16F8O4/c1-3-4-8(2)26-10(24)6-5-9(23)25-7-12(17,18)14(21,22)13(19,20)11(15)16/h3,8,11H,1,4-7H2,2H3
• InChIKey: JSGWQBREWPDYLP-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.26
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of JSGWQBREWPDYLP-UHFFFAOYSA-N?

The IUPAC name of JSGWQBREWPDYLP-UHFFFAOYSA-N (CID 91742195) is 1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-pent-4-en-2-yl butanedioate.

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

The canonical SMILES for JSGWQBREWPDYLP-UHFFFAOYSA-N is C=CCC(C)OC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.

What is the InChIKey of JSGWQBREWPDYLP-UHFFFAOYSA-N?

The InChIKey is JSGWQBREWPDYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F8O4/c1-3-4-8(2)26-10(24)6-5-9(23)25-7-12(17,18)14(21,22)13(19,20)11(15)16/h3,8,11H,1,4-7H2,2H3.

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

JSGWQBREWPDYLP-UHFFFAOYSA-N has a molecular weight of 400.26 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for JSGWQBREWPDYLP-UHFFFAOYSA-N is sourced from PubChem (CID 91742195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 91742195 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.