diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate

C16H30F3O4P — CID 101372150

IUPACdiethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate
SMILESCCCCCCCC/C(=C\COP(=O)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C16H30F3O4P/c1-4-7-8-9-10-11-12-15(16(17,18)19)13-14-23-24(20,21-5-2)22-6-3/h13H,4-12,14H2,1-3H3/b15-13+
InChIKeyZJVNXJBLDOPJGT-FYWRMAATSA-N
MW374.38 g/mol
LogP6.42
Rot. Bonds14

About diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate

diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate (PubChem CID 101372150) has the molecular formula C16H30F3O4P and a molecular weight of 374.38 g/mol. Its IUPAC name is diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate
PubChem CID101372150
Molecular FormulaC16H30F3O4P
Molecular Weight374.38 g/mol
Exact Mass374.18
IUPAC Namediethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate
SMILESCCCCCCCC/C(=C\COP(=O)(OCC)OCC)C(F)(F)F
InChIInChI=1S/C16H30F3O4P/c1-4-7-8-9-10-11-12-15(16(17,18)19)13-14-23-24(20,21-5-2)22-6-3/h13H,4-12,14H2,1-3H3/b15-13+
InChIKeyZJVNXJBLDOPJGT-FYWRMAATSA-N
XLogP6.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.38
LogP ≤ 56.42
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 diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate?
The IUPAC name of diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate (CID 101372150) is diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate.
What is the SMILES notation for diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate?
The canonical SMILES for diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate is CCCCCCCC/C(=C\COP(=O)(OCC)OCC)C(F)(F)F.
What is the InChIKey of diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate?
The InChIKey is ZJVNXJBLDOPJGT-FYWRMAATSA-N. The full InChI is InChI=1S/C16H30F3O4P/c1-4-7-8-9-10-11-12-15(16(17,18)19)13-14-23-24(20,21-5-2)22-6-3/h13H,4-12,14H2,1-3H3/b15-13+.
What are the key properties of diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate?
diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate has a molecular weight of 374.38 g/mol, XLogP of 6.42, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-3-(trifluoromethyl)undec-2-enyl] phosphate is sourced from PubChem (CID 101372150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).