1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C11H14F4O4 — CID 91692754

IUPAC1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C11H14F4O4/c1-2-3-6-18-8(16)4-5-9(17)19-7-11(14,15)10(12)13/h2-3,10H,4-7H2,1H3/b3-2+
InChIKeyIFNYRDFNZPRDQJ-NSCUHMNNSA-N
MW286.22 g/mol
LogP2.33
Rot. Bonds8

About 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91692754) has the molecular formula C11H14F4O4 and a molecular weight of 286.22 g/mol. Its IUPAC name is 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91692754
Molecular FormulaC11H14F4O4
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C11H14F4O4/c1-2-3-6-18-8(16)4-5-9(17)19-7-11(14,15)10(12)13/h2-3,10H,4-7H2,1H3/b3-2+
InChIKeyIFNYRDFNZPRDQJ-NSCUHMNNSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91692754) is 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is C/C=C/COC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is IFNYRDFNZPRDQJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H14F4O4/c1-2-3-6-18-8(16)4-5-9(17)19-7-11(14,15)10(12)13/h2-3,10H,4-7H2,1H3/b3-2+.
What are the key properties of 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 286.22 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-but-2-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91692754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).