(3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate

C15H15F14O4P-2 — CID 71337012

IUPAC(3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate
SMILESCCC(CC)CCC(OP(=O)([O-])[O-])=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F14O4P/c1-3-7(4-2)5-6-8(33-34(30,31)32)9(16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)29/h7H,3-6H2,1-2H3,(H2,30,31,32)/p-2
InChIKeyKVLUCTZURWZETJ-UHFFFAOYSA-L
MW556.23 g/mol
LogP5.97
Rot. Bonds12

About (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate

(3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate (PubChem CID 71337012) has the molecular formula C15H15F14O4P-2 and a molecular weight of 556.23 g/mol. Its IUPAC name is (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate.

Molecular Properties

Compound Name(3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate
PubChem CID71337012
Molecular FormulaC15H15F14O4P-2
Molecular Weight556.23 g/mol
Exact Mass556.05
IUPAC Name(3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate
SMILESCCC(CC)CCC(OP(=O)([O-])[O-])=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F14O4P/c1-3-7(4-2)5-6-8(33-34(30,31)32)9(16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)29/h7H,3-6H2,1-2H3,(H2,30,31,32)/p-2
InChIKeyKVLUCTZURWZETJ-UHFFFAOYSA-L
XLogP5.97
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.23
LogP ≤ 55.97
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 (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate?
The IUPAC name of (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate (CID 71337012) is (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate.
What is the SMILES notation for (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate?
The canonical SMILES for (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate is CCC(CC)CCC(OP(=O)([O-])[O-])=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 (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate?
The InChIKey is KVLUCTZURWZETJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H17F14O4P/c1-3-7(4-2)5-6-8(33-34(30,31)32)9(16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)29/h7H,3-6H2,1-2H3,(H2,30,31,32)/p-2.
What are the key properties of (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate?
(3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate has a molecular weight of 556.23 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-7,8,8,9,9,10,10,11,11,12,12,13,13,13-tetradecafluorotridec-6-en-6-yl) phosphate is sourced from PubChem (CID 71337012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).