5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C16H24F4O4 — CID 91736561

IUPAC5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H24F4O4/c1-3-4-5-6-8-12(2)24-14(22)10-7-9-13(21)23-11-16(19,20)15(17)18/h6,8,12,15H,3-5,7,9-11H2,1-2H3/b8-6+
InChIKeyNNGFFFMZNGODGX-SOFGYWHQSA-N
MW356.36 g/mol
LogP4.28
Rot. Bonds12

About 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736561) has the molecular formula C16H24F4O4 and a molecular weight of 356.36 g/mol. Its IUPAC name is 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736561
Molecular FormulaC16H24F4O4
Molecular Weight356.36 g/mol
Exact Mass356.16
IUPAC Name5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C16H24F4O4/c1-3-4-5-6-8-12(2)24-14(22)10-7-9-13(21)23-11-16(19,20)15(17)18/h6,8,12,15H,3-5,7,9-11H2,1-2H3/b8-6+
InChIKeyNNGFFFMZNGODGX-SOFGYWHQSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate 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 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736561) is 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CCCC/C=C/C(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is NNGFFFMZNGODGX-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H24F4O4/c1-3-4-5-6-8-12(2)24-14(22)10-7-9-13(21)23-11-16(19,20)15(17)18/h6,8,12,15H,3-5,7,9-11H2,1-2H3/b8-6+.
What are the key properties of 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 356.36 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).