(E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene

C11H20F2IO3P — CID 11090556

IUPAC(E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene
SMILESCCCC/C(I)=C\C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H20F2IO3P/c1-4-7-8-10(14)9-11(12,13)18(15,16-5-2)17-6-3/h9H,4-8H2,1-3H3/b10-9+
InChIKeyRACQYACWRTUDBO-MDZDMXLPSA-N
MW396.15 g/mol
LogP5.35
Rot. Bonds9

About (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene

(E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene (PubChem CID 11090556) has the molecular formula C11H20F2IO3P and a molecular weight of 396.15 g/mol. Its IUPAC name is (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene.

Molecular Properties

Compound Name(E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene
PubChem CID11090556
Molecular FormulaC11H20F2IO3P
Molecular Weight396.15 g/mol
Exact Mass396.02
IUPAC Name(E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene
SMILESCCCC/C(I)=C\C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H20F2IO3P/c1-4-7-8-10(14)9-11(12,13)18(15,16-5-2)17-6-3/h9H,4-8H2,1-3H3/b10-9+
InChIKeyRACQYACWRTUDBO-MDZDMXLPSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.15
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene?
The IUPAC name of (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene (CID 11090556) is (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene.
What is the SMILES notation for (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene?
The canonical SMILES for (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene is CCCC/C(I)=C\C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene?
The InChIKey is RACQYACWRTUDBO-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H20F2IO3P/c1-4-7-8-10(14)9-11(12,13)18(15,16-5-2)17-6-3/h9H,4-8H2,1-3H3/b10-9+.
What are the key properties of (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene?
(E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene has a molecular weight of 396.15 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene is sourced from PubChem (CID 11090556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).