[(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium

C31H40IO2P — CID 165377052

IUPAC[(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium
SMILESCOC(CCCCC/C=C\CCC[I-][P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C31H40IO2P/c1-33-31(34-2)26-18-7-5-3-4-6-8-19-27-32-35(28-20-12-9-13-21-28,29-22-14-10-15-23-29)30-24-16-11-17-25-30/h4,6,9-17,20-25,31H,3,5,7-8,18-19,26-27H2,1-2H3/b6-4-
InChIKeySKAOWYKOCNSNJM-XQRVVYSFSA-N
MW602.54 g/mol
LogP3.89
Rot. Bonds16

About [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium

[(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium (PubChem CID 165377052) has the molecular formula C31H40IO2P and a molecular weight of 602.54 g/mol. Its IUPAC name is [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium
PubChem CID165377052
Molecular FormulaC31H40IO2P
Molecular Weight602.54 g/mol
Exact Mass602.18
IUPAC Name[(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium
SMILESCOC(CCCCC/C=C\CCC[I-][P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC
InChIInChI=1S/C31H40IO2P/c1-33-31(34-2)26-18-7-5-3-4-6-8-19-27-32-35(28-20-12-9-13-21-28,29-22-14-10-15-23-29)30-24-16-11-17-25-30/h4,6,9-17,20-25,31H,3,5,7-8,18-19,26-27H2,1-2H3/b6-4-
InChIKeySKAOWYKOCNSNJM-XQRVVYSFSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium
CID 165175065
[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
CID 163287823
(Z)-16,16-dimethoxyhexadec-7-ene
CID 6438015
[(Z)-11,11-dipropoxyundec-4-enyl]-triphenylphosphanium chloride
CID 175312685
[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium
CID 175312604
[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666
1-chloro-11,11-dimethoxyundec-4-ene
CID 165174939
(E)-1-iodo-15,15-dimethoxypentadec-3-ene
CID 163205538
(E)-17,17-dimethoxyheptadec-3-en-1-ol
CID 163205461
(Z)-1-bromo-18,18-dimethoxyoctadec-3-ene
CID 163205986
(E)-1-bromo-16,16-dimethoxyhexadec-3-ene
CID 163205542
11,11-diheptoxyundec-4-enyl(triphenyl)phosphanium chloride
CID 175312709

Frequently Asked Questions

What is the IUPAC name of [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium?
The IUPAC name of [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium (CID 165377052) is [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium.
What is the SMILES notation for [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium?
The canonical SMILES for [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium is COC(CCCCC/C=C\CCC[I-][P+](c1ccccc1)(c1ccccc1)c1ccccc1)OC.
What is the InChIKey of [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium?
The InChIKey is SKAOWYKOCNSNJM-XQRVVYSFSA-N. The full InChI is InChI=1S/C31H40IO2P/c1-33-31(34-2)26-18-7-5-3-4-6-8-19-27-32-35(28-20-12-9-13-21-28,29-22-14-10-15-23-29)30-24-16-11-17-25-30/h4,6,9-17,20-25,31H,3,5,7-8,18-19,26-27H2,1-2H3/b6-4-.
What are the key properties of [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium?
[(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium has a molecular weight of 602.54 g/mol, XLogP of 3.89, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium is sourced from PubChem (CID 165377052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).