(E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene

C11H13F9IO3P — CID 102273458

IUPAC(E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene
SMILESCCOP(=O)(/C=C(/I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C11H13F9IO3P/c1-3-23-25(22,24-4-2)6-7(21)5-8(12,13)9(14,15)10(16,17)11(18,19)20/h6H,3-5H2,1-2H3/b7-6+
InChIKeyFZPMAUHPDUCPKP-VOTSOKGWSA-N
MW522.08 g/mol
LogP6.39
Rot. Bonds9

About (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene

(E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene (PubChem CID 102273458) has the molecular formula C11H13F9IO3P and a molecular weight of 522.08 g/mol. Its IUPAC name is (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene.

Molecular Properties

Compound Name(E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene
PubChem CID102273458
Molecular FormulaC11H13F9IO3P
Molecular Weight522.08 g/mol
Exact Mass521.95
IUPAC Name(E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene
SMILESCCOP(=O)(/C=C(/I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C11H13F9IO3P/c1-3-23-25(22,24-4-2)6-7(21)5-8(12,13)9(14,15)10(16,17)11(18,19)20/h6H,3-5H2,1-2H3/b7-6+
InChIKeyFZPMAUHPDUCPKP-VOTSOKGWSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.08
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Diethyl 6-iodoperfluoro-1-hexenylphosphonate
CID 129805502
Diethyl 4-iodoperfluoro-1-butenylphosphonate
CID 129878395
Diethyl 8-iodoperfluoro-1-octenylphosphonate
CID 129878666
1-Diethoxyphosphoryl-1,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluorohept-1-ene
CID 172797373
2-[Bis(2,2,2-trifluoroethoxy)phosphoryl]oct-1-ene
CID 175713391

Frequently Asked Questions

What is the IUPAC name of (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene?
The IUPAC name of (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene (CID 102273458) is (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene.
What is the SMILES notation for (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene?
The canonical SMILES for (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene is CCOP(=O)(/C=C(/I)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC.
What is the InChIKey of (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene?
The InChIKey is FZPMAUHPDUCPKP-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13F9IO3P/c1-3-23-25(22,24-4-2)6-7(21)5-8(12,13)9(14,15)10(16,17)11(18,19)20/h6H,3-5H2,1-2H3/b7-6+.
What are the key properties of (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene?
(E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene has a molecular weight of 522.08 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diethoxyphosphoryl-4,4,5,5,6,6,7,7,7-nonafluoro-2-iodohept-1-ene is sourced from PubChem (CID 102273458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).