diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate

C14H23F6O4P — CID 102056084

IUPACdiethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate
SMILESCCCCCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F6O4P/c1-4-7-8-9-10-11(12(15)13(16,17)14(18,19)20)24-25(21,22-5-2)23-6-3/h4-10H2,1-3H3/b12-11+
InChIKeyHRRXVTMSMQEDGD-VAWYXSNFSA-N
MW400.30 g/mol
LogP6.53
Rot. Bonds12

About diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate

diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate (PubChem CID 102056084) has the molecular formula C14H23F6O4P and a molecular weight of 400.30 g/mol. Its IUPAC name is diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate
PubChem CID102056084
Molecular FormulaC14H23F6O4P
Molecular Weight400.30 g/mol
Exact Mass400.12
IUPAC Namediethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate
SMILESCCCCCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H23F6O4P/c1-4-7-8-9-10-11(12(15)13(16,17)14(18,19)20)24-25(21,22-5-2)23-6-3/h4-10H2,1-3H3/b12-11+
InChIKeyHRRXVTMSMQEDGD-VAWYXSNFSA-N
XLogP6.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-cyclohexyl-2,3,3,4,4,4-hexafluorobut-1-enyl] diethyl phosphate
CID 13843464
Diethyl 1,1,1,2-tetrafluorodeca-2,3-dien-4-yl phosphate
CID 13843479
diethyl [(E)-1,1,1,2,2,3-hexafluorooct-3-en-4-yl] phosphate
CID 134931908
diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluorododec-5-en-5-yl] phosphate
CID 134931916
diethyl [(E)-5,6,6,7,7,8,8,9,9,10,10,11,11,11-tetradecafluoro-2-methylundec-4-en-4-yl] phosphate
CID 134931917
diethyl [(E)-1,1,1,2-tetrafluorohept-2-en-3-yl] phosphate
CID 134932307
[(E)-1-cyclohexyl-2,3,3,4,4,5,5,6,6,7,7,8,8,8-tetradecafluorooct-1-enyl] diethyl phosphate
CID 134932309
diethyl [(E)-6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetradecafluoro-2-methyldodec-5-en-5-yl] phosphate
CID 134932812
diethyl [(E)-3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoronon-2-en-2-yl] phosphate
CID 134933013
[(E)-1-cyclohexyl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
CID 134933097
Diethyl 1,1,1,2,2,3-hexafluorodec-3-en-4-yl phosphate
CID 85543157
diethyl [(Z)-3,3,4,4,5,5,6,6,7,7,8,11,11,12,12,13,13,14,14,15,15,16,16,16-tetracosafluorohexadec-8-enyl] phosphate
CID 135360799

Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate?
The IUPAC name of diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate (CID 102056084) is diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate.
What is the SMILES notation for diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate?
The canonical SMILES for diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate is CCCCCC/C(OP(=O)(OCC)OCC)=C(\F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate?
The InChIKey is HRRXVTMSMQEDGD-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H23F6O4P/c1-4-7-8-9-10-11(12(15)13(16,17)14(18,19)20)24-25(21,22-5-2)23-6-3/h4-10H2,1-3H3/b12-11+.
What are the key properties of diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate?
diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate has a molecular weight of 400.30 g/mol, XLogP of 6.53, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-1,1,1,2,2,3-hexafluorodec-3-en-4-yl] phosphate is sourced from PubChem (CID 102056084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).