[(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate

C18H21F14O4P — CID 134932309

About [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate

[(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate (PubChem CID 134932309) has the molecular formula C18H21F14O4P and a molecular weight of 598.31 g/mol. Its IUPAC name is [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate.

Molecular Properties

• Compound Name: [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
• PubChem CID: 134932309
• Molecular Formula: C18H21F14O4P
• Molecular Weight: 598.31 g/mol
• Exact Mass: 598.10
• IUPAC Name: [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
• SMILES: CCOP(=O)(OCC)O/C(=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1
• InChI: InChI=1S/C18H21F14O4P/c1-3-34-37(33,35-4-2)36-11(10-8-6-5-7-9-10)12(19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)32/h10H,3-9H2,1-2H3/b12-11+
• InChIKey: ZCTCDSNWURCAHC-VAWYXSNFSA-N
• XLogP: 8.68
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.31
LogP ≤ 5	8.68
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 [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate?

The IUPAC name of [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate (CID 134932309) is [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate.

What is the SMILES notation for [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate?

The canonical SMILES for [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C(/F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCCCC1.

What is the InChIKey of [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate?

The InChIKey is ZCTCDSNWURCAHC-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H21F14O4P/c1-3-34-37(33,35-4-2)36-11(10-8-6-5-7-9-10)12(19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)32/h10H,3-9H2,1-2H3/b12-11+.

What are the key properties of [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate?

[(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate has a molecular weight of 598.31 g/mol, XLogP of 8.68, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate is sourced from PubChem (CID 134932309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).