[(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate

C12H19F6O4P — CID 11036077

IUPAC[(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate
SMILESCCCCC/C=C/COP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H19F6O4P/c1-2-3-4-5-6-7-8-20-23(19,21-9-11(13,14)15)22-10-12(16,17)18/h6-7H,2-5,8-10H2,1H3/b7-6+
InChIKeyNSEJOAGCIDIXHJ-VOTSOKGWSA-N
MW372.24 g/mol
LogP5.41
Rot. Bonds11

About [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate

[(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate (PubChem CID 11036077) has the molecular formula C12H19F6O4P and a molecular weight of 372.24 g/mol. Its IUPAC name is [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate.

Molecular Properties

Compound Name[(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate
PubChem CID11036077
Molecular FormulaC12H19F6O4P
Molecular Weight372.24 g/mol
Exact Mass372.09
IUPAC Name[(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate
SMILESCCCCC/C=C/COP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C12H19F6O4P/c1-2-3-4-5-6-7-8-20-23(19,21-9-11(13,14)15)22-10-12(16,17)18/h6-7H,2-5,8-10H2,1H3/b7-6+
InChIKeyNSEJOAGCIDIXHJ-VOTSOKGWSA-N
XLogP5.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.24
LogP ≤ 55.41
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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate?
The IUPAC name of [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate (CID 11036077) is [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate.
What is the SMILES notation for [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate?
The canonical SMILES for [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate is CCCCC/C=C/COP(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate?
The InChIKey is NSEJOAGCIDIXHJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H19F6O4P/c1-2-3-4-5-6-7-8-20-23(19,21-9-11(13,14)15)22-10-12(16,17)18/h6-7H,2-5,8-10H2,1H3/b7-6+.
What are the key properties of [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate?
[(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate has a molecular weight of 372.24 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-enyl] bis(2,2,2-trifluoroethyl) phosphate is sourced from PubChem (CID 11036077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).