3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

C12H13F11O3 — CID 71673102

About 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate

3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (PubChem CID 71673102) has the molecular formula C12H13F11O3 and a molecular weight of 414.21 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

Molecular Properties

• Compound Name: 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• PubChem CID: 71673102
• Molecular Formula: C12H13F11O3
• Molecular Weight: 414.21 g/mol
• Exact Mass: 414.07
• IUPAC Name: 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
• SMILES: CC(OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C12H13F11O3/c1-5(7(2,3)4)25-6(24)8(13,10(16,17)18)26-12(22,23)9(14,15)11(19,20)21/h5H,1-4H3
• InChIKey: UAEUEGWJLABTNU-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.21
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The IUPAC name of 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate (CID 71673102) is 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate.

What is the SMILES notation for 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The canonical SMILES for 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is CC(OC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(C)(C)C.

What is the InChIKey of 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

The InChIKey is UAEUEGWJLABTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F11O3/c1-5(7(2,3)4)25-6(24)8(13,10(16,17)18)26-12(22,23)9(14,15)11(19,20)21/h5H,1-4H3.

What are the key properties of 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate?

3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate has a molecular weight of 414.21 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutan-2-yl 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate is sourced from PubChem (CID 71673102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).