[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium

C37H52O2P+ — CID 175312604

IUPAC[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium
SMILESCCCCOC(CCCCC/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCC
InChIInChI=1S/C37H52O2P/c1-3-5-31-38-37(39-32-6-4-2)30-22-11-9-7-8-10-12-23-33-40(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h8,10,13-21,24-29,37H,3-7,9,11-12,22-23,30-33H2,1-2H3/q+1/b10-8+
InChIKeyZIUOOOSWIIRYLA-CSKARUKUSA-N
MW559.80 g/mol
LogP9.23
Rot. Bonds21

About [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium

[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium (PubChem CID 175312604) has the molecular formula C37H52O2P+ and a molecular weight of 559.80 g/mol. Its IUPAC name is [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium
PubChem CID175312604
Molecular FormulaC37H52O2P+
Molecular Weight559.80 g/mol
Exact Mass559.37
IUPAC Name[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium
SMILESCCCCOC(CCCCC/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCC
InChIInChI=1S/C37H52O2P/c1-3-5-31-38-37(39-32-6-4-2)30-22-11-9-7-8-10-12-23-33-40(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h8,10,13-21,24-29,37H,3-7,9,11-12,22-23,30-33H2,1-2H3/q+1/b10-8+
InChIKeyZIUOOOSWIIRYLA-CSKARUKUSA-N
XLogP9.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 59.23
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
CID 175312666
11,11-diheptoxyundec-4-enyl(triphenyl)phosphanium chloride
CID 175312709
[(Z)-11,11-dipropoxyundec-4-enyl]-triphenylphosphanium chloride
CID 175312685
[(E)-pentadec-4-enyl]-triphenylphosphanium iodide
CID 10698794
[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
CID 10796462
triphenyl-[(Z)-tetradec-7-enyl]phosphanium
CID 42631990
[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
CID 165175118
13,13-diethoxytridecyl(triphenyl)phosphanium
CID 156628251
chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium
CID 165174869
5,5-diethoxypentyl(triphenyl)phosphanium
CID 156628237
(Z)-18,18-dibutoxyoctadec-3-en-1-ol
CID 163205378
(Z)-11,11-dibutoxyundec-3-en-1-ol
CID 163205863

Frequently Asked Questions

What is the IUPAC name of [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium (CID 175312604) is [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium is CCCCOC(CCCCC/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCC.
What is the InChIKey of [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium?
The InChIKey is ZIUOOOSWIIRYLA-CSKARUKUSA-N. The full InChI is InChI=1S/C37H52O2P/c1-3-5-31-38-37(39-32-6-4-2)30-22-11-9-7-8-10-12-23-33-40(34-24-16-13-17-25-34,35-26-18-14-19-27-35)36-28-20-15-21-29-36/h8,10,13-21,24-29,37H,3-7,9,11-12,22-23,30-33H2,1-2H3/q+1/b10-8+.
What are the key properties of [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium?
[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium has a molecular weight of 559.80 g/mol, XLogP of 9.23, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium is sourced from PubChem (CID 175312604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).