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

C43H64O2P+ — CID 175312666

IUPAC[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
SMILESCCCCCCCOC(CCCCC/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCC
InChIInChI=1S/C43H64O2P/c1-3-5-7-14-27-37-44-43(45-38-28-15-8-6-4-2)36-26-13-11-9-10-12-16-29-39-46(40-30-20-17-21-31-40,41-32-22-18-23-33-41)42-34-24-19-25-35-42/h10,12,17-25,30-35,43H,3-9,11,13-16,26-29,36-39H2,1-2H3/q+1/b12-10+
InChIKeyMZWLBDYVTSNLLN-ZRDIBKRKSA-N
MW643.96 g/mol
LogP11.57
Rot. Bonds27

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

[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium (PubChem CID 175312666) has the molecular formula C43H64O2P+ and a molecular weight of 643.96 g/mol. Its IUPAC name is [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
PubChem CID175312666
Molecular FormulaC43H64O2P+
Molecular Weight643.96 g/mol
Exact Mass643.46
IUPAC Name[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium
SMILESCCCCCCCOC(CCCCC/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCC
InChIInChI=1S/C43H64O2P/c1-3-5-7-14-27-37-44-43(45-38-28-15-8-6-4-2)36-26-13-11-9-10-12-16-29-39-46(40-30-20-17-21-31-40,41-32-22-18-23-33-41)42-34-24-19-25-35-42/h10,12,17-25,30-35,43H,3-9,11,13-16,26-29,36-39H2,1-2H3/q+1/b12-10+
InChIKeyMZWLBDYVTSNLLN-ZRDIBKRKSA-N
XLogP11.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.96
LogP ≤ 511.57
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

11,11-diheptoxyundec-4-enyl(triphenyl)phosphanium chloride
CID 175312709
[(E)-11,11-dibutoxyundec-4-enyl]-triphenylphosphanium
CID 175312604
[(Z)-11,11-dipropoxyundec-4-enyl]-triphenylphosphanium chloride
CID 175312685
[(E)-pentadec-4-enyl]-triphenylphosphanium iodide
CID 10698794
triphenyl-[(Z)-tetradec-7-enyl]phosphanium
CID 42631990
[(12E,24E,36E,48E,60E)-hexahexaconta-12,24,36,48,60-pentaenyl]-triphenylphosphanium
CID 10796462
[(Z)-11,11-diheptoxyundec-4-enyl]-tris(2-methylphenyl)phosphanium
CID 165175118
chloro-[4-[(Z)-11,11-diheptoxyundec-4-enyl]phenyl]-diphenylphosphanium
CID 165174869
7,7-didecoxyhept-1-enoxymethoxymethylbenzene
CID 162392443
12,12-diheptoxydodec-1-enoxymethoxymethylbenzene
CID 163205468
[(Z)-11,11-dipentoxyundec-4-enyl]-trimethylphosphanium iodide
CID 175312569
13,13-diethoxytridecyl(triphenyl)phosphanium
CID 156628251

Frequently Asked Questions

What is the IUPAC name of [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium (CID 175312666) is [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium is CCCCCCCOC(CCCCC/C=C/CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCCCCCCC.
What is the InChIKey of [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium?
The InChIKey is MZWLBDYVTSNLLN-ZRDIBKRKSA-N. The full InChI is InChI=1S/C43H64O2P/c1-3-5-7-14-27-37-44-43(45-38-28-15-8-6-4-2)36-26-13-11-9-10-12-16-29-39-46(40-30-20-17-21-31-40,41-32-22-18-23-33-41)42-34-24-19-25-35-42/h10,12,17-25,30-35,43H,3-9,11,13-16,26-29,36-39H2,1-2H3/q+1/b12-10+.
What are the key properties of [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium?
[(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium has a molecular weight of 643.96 g/mol, XLogP of 11.57, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-11,11-diheptoxyundec-4-enyl]-triphenylphosphanium is sourced from PubChem (CID 175312666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).