[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium

C31H39IO2P+ — CID 165175065

IUPAC[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium
SMILESCOC(CCCCC/C=C\CCCc1ccc([P+](I)(c2ccccc2)c2ccccc2)cc1)OC
InChIInChI=1S/C31H39IO2P/c1-33-31(34-2)22-16-8-6-4-3-5-7-11-17-27-23-25-30(26-24-27)35(32,28-18-12-9-13-19-28)29-20-14-10-15-21-29/h3,5,9-10,12-15,18-21,23-26,31H,4,6-8,11,16-17,22H2,1-2H3/q+1/b5-3-
InChIKeyVSYVONHKRHXKQE-HYXAFXHYSA-N
MW601.53 g/mol
LogP7.78
Rot. Bonds15

About [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium

[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium (PubChem CID 165175065) has the molecular formula C31H39IO2P+ and a molecular weight of 601.53 g/mol. Its IUPAC name is [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium.

Molecular Properties

Compound Name[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium
PubChem CID165175065
Molecular FormulaC31H39IO2P+
Molecular Weight601.53 g/mol
Exact Mass601.17
IUPAC Name[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium
SMILESCOC(CCCCC/C=C\CCCc1ccc([P+](I)(c2ccccc2)c2ccccc2)cc1)OC
InChIInChI=1S/C31H39IO2P/c1-33-31(34-2)22-16-8-6-4-3-5-7-11-17-27-23-25-30(26-24-27)35(32,28-18-12-9-13-19-28)29-20-14-10-15-21-29/h3,5,9-10,12-15,18-21,23-26,31H,4,6-8,11,16-17,22H2,1-2H3/q+1/b5-3-
InChIKeyVSYVONHKRHXKQE-HYXAFXHYSA-N
XLogP7.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.53
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-11,11-dimethoxyundec-4-enyl]iodanuidyl-triphenylphosphanium
CID 165377052
chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium
CID 165174869
(E)-1-iodo-15,15-dimethoxypentadec-3-ene
CID 163205538
[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
CID 163287823
dodec-4-enylbenzene
CID 54018856
heptadec-4-enylbenzene
CID 173163087
7,7-dimethoxyhept-1-enoxymethoxymethylbenzene
CID 162392397
(Z)-16,16-dimethoxyhexadec-7-ene
CID 6438015
(E,14R)-1,1-dimethoxy-14-methylhexadec-8-ene
CID 6450378
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium?
The IUPAC name of [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium (CID 165175065) is [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium.
What is the SMILES notation for [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium?
The canonical SMILES for [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium is COC(CCCCC/C=C\CCCc1ccc([P+](I)(c2ccccc2)c2ccccc2)cc1)OC.
What is the InChIKey of [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium?
The InChIKey is VSYVONHKRHXKQE-HYXAFXHYSA-N. The full InChI is InChI=1S/C31H39IO2P/c1-33-31(34-2)22-16-8-6-4-3-5-7-11-17-27-23-25-30(26-24-27)35(32,28-18-12-9-13-19-28)29-20-14-10-15-21-29/h3,5,9-10,12-15,18-21,23-26,31H,4,6-8,11,16-17,22H2,1-2H3/q+1/b5-3-.
What are the key properties of [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium?
[4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium has a molecular weight of 601.53 g/mol, XLogP of 7.78, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-11,11-dimethoxyundec-4-enyl]phenyl]-iodo-diphenylphosphanium is sourced from PubChem (CID 165175065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).