[1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate

C9H9F5O4 — CID 89163930

IUPAC[1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5O4/c1-4(2)6(15)17-5(3)7(16)18-9(13,14)8(10,11)12/h5H,1H2,2-3H3
InChIKeyJWSRVQIMKPWRJR-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.19
Rot. Bonds4

About [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate

[1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 89163930) has the molecular formula C9H9F5O4 and a molecular weight of 276.16 g/mol. Its IUPAC name is [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
PubChem CID89163930
Molecular FormulaC9H9F5O4
Molecular Weight276.16 g/mol
Exact Mass276.04
IUPAC Name[1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F5O4/c1-4(2)6(15)17-5(3)7(16)18-9(13,14)8(10,11)12/h5H,1H2,2-3H3
InChIKeyJWSRVQIMKPWRJR-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.19
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 [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate (CID 89163930) is [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OC(F)(F)C(F)(F)F.
What is the InChIKey of [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is JWSRVQIMKPWRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O4/c1-4(2)6(15)17-5(3)7(16)18-9(13,14)8(10,11)12/h5H,1H2,2-3H3.
What are the key properties of [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate?
[1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 276.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89163930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).