[2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate

C9H9F5O4 — CID 88573922

IUPAC[2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OCC(F)(F)CC(F)(F)F
InChIInChI=1S/C9H9F5O4/c1-2-6(15)17-3-7(16)18-5-8(10,11)4-9(12,13)14/h2H,1,3-5H2
InChIKeyHPWLFSNYSYUSCN-UHFFFAOYSA-N
MW276.16 g/mol
LogP1.85
Rot. Bonds6

About [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate

[2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate (PubChem CID 88573922) has the molecular formula C9H9F5O4 and a molecular weight of 276.16 g/mol. Its IUPAC name is [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate
PubChem CID88573922
Molecular FormulaC9H9F5O4
Molecular Weight276.16 g/mol
Exact Mass276.04
IUPAC Name[2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)OCC(F)(F)CC(F)(F)F
InChIInChI=1S/C9H9F5O4/c1-2-6(15)17-3-7(16)18-5-8(10,11)4-9(12,13)14/h2H,1,3-5H2
InChIKeyHPWLFSNYSYUSCN-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate?
The IUPAC name of [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate (CID 88573922) is [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate is C=CC(=O)OCC(=O)OCC(F)(F)CC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate?
The InChIKey is HPWLFSNYSYUSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O4/c1-2-6(15)17-3-7(16)18-5-8(10,11)4-9(12,13)14/h2H,1,3-5H2.
What are the key properties of [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate?
[2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate has a molecular weight of 276.16 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,4,4,4-pentafluorobutoxy)ethyl] prop-2-enoate is sourced from PubChem (CID 88573922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).