1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C17H24F4O4 — CID 91694937

IUPAC1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C17H24F4O4/c1-12(2)5-4-6-13(3)9-10-24-14(22)7-8-15(23)25-11-17(20,21)16(18)19/h5,9,16H,4,6-8,10-11H2,1-3H3/b13-9+
InChIKeyVTUSQBHLOIBRIV-UKTHLTGXSA-N
MW368.37 g/mol
LogP4.45
Rot. Bonds11

About 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91694937) has the molecular formula C17H24F4O4 and a molecular weight of 368.37 g/mol. Its IUPAC name is 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91694937
Molecular FormulaC17H24F4O4
Molecular Weight368.37 g/mol
Exact Mass368.16
IUPAC Name1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C17H24F4O4/c1-12(2)5-4-6-13(3)9-10-24-14(22)7-8-15(23)25-11-17(20,21)16(18)19/h5,9,16H,4,6-8,10-11H2,1-3H3/b13-9+
InChIKeyVTUSQBHLOIBRIV-UKTHLTGXSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 54.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91694937) is 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CC(C)=CCC/C(C)=C/COC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is VTUSQBHLOIBRIV-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H24F4O4/c1-12(2)5-4-6-13(3)9-10-24-14(22)7-8-15(23)25-11-17(20,21)16(18)19/h5,9,16H,4,6-8,10-11H2,1-3H3/b13-9+.
What are the key properties of 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 368.37 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91694937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).