2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate

C9H10F6O2 — CID 58100046

IUPAC2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)CC(F)(F)C(F)F
InChIInChI=1S/C9H10F6O2/c1-5(2)6(16)17-4-8(12,13)3-9(14,15)7(10)11/h7H,1,3-4H2,2H3
InChIKeyWVJSENPUZNJVRL-UHFFFAOYSA-N
MW264.17 g/mol
LogP3.03
Rot. Bonds6

About 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate

2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate (PubChem CID 58100046) has the molecular formula C9H10F6O2 and a molecular weight of 264.17 g/mol. Its IUPAC name is 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate
PubChem CID58100046
Molecular FormulaC9H10F6O2
Molecular Weight264.17 g/mol
Exact Mass264.06
IUPAC Name2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(F)(F)CC(F)(F)C(F)F
InChIInChI=1S/C9H10F6O2/c1-5(2)6(16)17-4-8(12,13)3-9(14,15)7(10)11/h7H,1,3-4H2,2H3
InChIKeyWVJSENPUZNJVRL-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate?
The IUPAC name of 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate (CID 58100046) is 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate?
The canonical SMILES for 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)CC(F)(F)C(F)F.
What is the InChIKey of 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate?
The InChIKey is WVJSENPUZNJVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O2/c1-5(2)6(16)17-4-8(12,13)3-9(14,15)7(10)11/h7H,1,3-4H2,2H3.
What are the key properties of 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate?
2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate has a molecular weight of 264.17 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5,5-hexafluoropentyl 2-methylprop-2-enoate is sourced from PubChem (CID 58100046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).