4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C15H22F4O4 — CID 91734871

IUPAC4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C15H22F4O4/c1-3-4-5-6-7-11(2)23-13(21)9-8-12(20)22-10-15(18,19)14(16)17/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyMBOSWYDJCYWWOM-VOTSOKGWSA-N
MW342.33 g/mol
LogP3.89
Rot. Bonds11

About 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate

4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734871) has the molecular formula C15H22F4O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734871
Molecular FormulaC15H22F4O4
Molecular Weight342.33 g/mol
Exact Mass342.15
IUPAC Name4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCCCC/C=C/C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C15H22F4O4/c1-3-4-5-6-7-11(2)23-13(21)9-8-12(20)22-10-15(18,19)14(16)17/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+
InChIKeyMBOSWYDJCYWWOM-VOTSOKGWSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 53.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734871) is 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CCCC/C=C/C(C)OC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is MBOSWYDJCYWWOM-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22F4O4/c1-3-4-5-6-7-11(2)23-13(21)9-8-12(20)22-10-15(18,19)14(16)17/h6-7,11,14H,3-5,8-10H2,1-2H3/b7-6+.
What are the key properties of 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 342.33 g/mol, XLogP of 3.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E)-oct-3-en-2-yl] 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).