diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate

C13H21F6O4P — CID 71337011

IUPACdiethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate
SMILESCCOP(=O)(OCC)OC(CCC(C)C)=C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F6O4P/c1-5-21-24(20,22-6-2)23-10(8-7-9(3)4)11(14)12(15,16)13(17,18)19/h9H,5-8H2,1-4H3
InChIKeyQTAXXKZZTVFQJA-UHFFFAOYSA-N
MW386.27 g/mol
LogP6.00
Rot. Bonds10

About diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate

diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate (PubChem CID 71337011) has the molecular formula C13H21F6O4P and a molecular weight of 386.27 g/mol. Its IUPAC name is diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate.

Molecular Properties

Compound Namediethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate
PubChem CID71337011
Molecular FormulaC13H21F6O4P
Molecular Weight386.27 g/mol
Exact Mass386.11
IUPAC Namediethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate
SMILESCCOP(=O)(OCC)OC(CCC(C)C)=C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H21F6O4P/c1-5-21-24(20,22-6-2)23-10(8-7-9(3)4)11(14)12(15,16)13(17,18)19/h9H,5-8H2,1-4H3
InChIKeyQTAXXKZZTVFQJA-UHFFFAOYSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate?
The IUPAC name of diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate (CID 71337011) is diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate.
What is the SMILES notation for diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate?
The canonical SMILES for diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate is CCOP(=O)(OCC)OC(CCC(C)C)=C(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate?
The InChIKey is QTAXXKZZTVFQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F6O4P/c1-5-21-24(20,22-6-2)23-10(8-7-9(3)4)11(14)12(15,16)13(17,18)19/h9H,5-8H2,1-4H3.
What are the key properties of diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate?
diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate has a molecular weight of 386.27 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1,1,1,2,2,3-hexafluoro-7-methyloct-3-en-4-yl) phosphate is sourced from PubChem (CID 71337011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).