[(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene

C16H24IO3P — CID 10916822

IUPAC[(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene
SMILESCCCC/C(=C(\I)P(=O)(OCC)OCC)c1ccccc1
InChIInChI=1S/C16H24IO3P/c1-4-7-13-15(14-11-9-8-10-12-14)16(17)21(18,19-5-2)20-6-3/h8-12H,4-7,13H2,1-3H3/b16-15-
InChIKeyCXUIIPHSXKPNOT-NXVVXOECSA-N
MW422.24 g/mol
LogP6.25
Rot. Bonds9

About [(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene

[(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene (PubChem CID 10916822) has the molecular formula C16H24IO3P and a molecular weight of 422.24 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene.

Molecular Properties

Compound Name[(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene
PubChem CID10916822
Molecular FormulaC16H24IO3P
Molecular Weight422.24 g/mol
Exact Mass422.05
IUPAC Name[(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene
SMILESCCCC/C(=C(\I)P(=O)(OCC)OCC)c1ccccc1
InChIInChI=1S/C16H24IO3P/c1-4-7-13-15(14-11-9-8-10-12-14)16(17)21(18,19-5-2)20-6-3/h8-12H,4-7,13H2,1-3H3/b16-15-
InChIKeyCXUIIPHSXKPNOT-NXVVXOECSA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.24
LogP ≤ 56.25
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-iodohex-1-en-2-yl]benzene?
The IUPAC name of [(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene (CID 10916822) is [(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene.
What is the SMILES notation for [(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene?
The canonical SMILES for [(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene is CCCC/C(=C(\I)P(=O)(OCC)OCC)c1ccccc1.
What is the InChIKey of [(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene?
The InChIKey is CXUIIPHSXKPNOT-NXVVXOECSA-N. The full InChI is InChI=1S/C16H24IO3P/c1-4-7-13-15(14-11-9-8-10-12-14)16(17)21(18,19-5-2)20-6-3/h8-12H,4-7,13H2,1-3H3/b16-15-.
What are the key properties of [(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene?
[(E)-1-diethoxyphosphoryl-1-iodohex-1-en-2-yl]benzene has a molecular weight of 422.24 g/mol, XLogP of 6.25, 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-iodohex-1-en-2-yl]benzene is sourced from PubChem (CID 10916822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).