diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate

C13H13F14O4P — CID 134933013

About diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate

diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate (PubChem CID 134933013) has the molecular formula C13H13F14O4P and a molecular weight of 530.19 g/mol. Its IUPAC name is diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate.

Molecular Properties

• Compound Name: diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate
• PubChem CID: 134933013
• Molecular Formula: C13H13F14O4P
• Molecular Weight: 530.19 g/mol
• Exact Mass: 530.03
• IUPAC Name: diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate
• SMILES: CCOP(=O)(OCC)O/C(C)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C13H13F14O4P/c1-4-29-32(28,30-5-2)31-6(3)7(14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27/h4-5H2,1-3H3/b7-6+
• InChIKey: PQZVGQBDGDLUKG-VOTSOKGWSA-N
• XLogP: 7.12
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.19
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate?

The IUPAC name of diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate (CID 134933013) is diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate.

What is the SMILES notation for diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate?

The canonical SMILES for diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate is CCOP(=O)(OCC)O/C(C)=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate?

The InChIKey is PQZVGQBDGDLUKG-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13F14O4P/c1-4-29-32(28,30-5-2)31-6(3)7(14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)27/h4-5H2,1-3H3/b7-6+.

What are the key properties of diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate?

diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate has a molecular weight of 530.19 g/mol, XLogP of 7.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate is sourced from PubChem (CID 134933013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).