2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate

C13H8F14O4 — CID 53251616

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F14O4/c1-4(2)5(28)31-9(12(22,23)24,13(25,26)27)7(29)30-3-8(16,17)11(20,21)10(18,19)6(14)15/h6H,1,3H2,2H3
InChIKeyCVWUOAUNYXMJEQ-UHFFFAOYSA-N
MW494.18 g/mol
LogP4.68
Rot. Bonds8

About 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate

2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (PubChem CID 53251616) has the molecular formula C13H8F14O4 and a molecular weight of 494.18 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
PubChem CID53251616
Molecular FormulaC13H8F14O4
Molecular Weight494.18 g/mol
Exact Mass494.02
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F14O4/c1-4(2)5(28)31-9(12(22,23)24,13(25,26)27)7(29)30-3-8(16,17)11(20,21)10(18,19)6(14)15/h6H,1,3H2,2H3
InChIKeyCVWUOAUNYXMJEQ-UHFFFAOYSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.18
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate (CID 53251616) is 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OC(C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
The InChIKey is CVWUOAUNYXMJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F14O4/c1-4(2)5(28)31-9(12(22,23)24,13(25,26)27)7(29)30-3-8(16,17)11(20,21)10(18,19)6(14)15/h6H,1,3H2,2H3.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate?
2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate has a molecular weight of 494.18 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 3,3,3-trifluoro-2-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 53251616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).