[(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium

C35H42O2P+ — CID 129118262

IUPAC[(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium
SMILESC=CC(=O)/C(C)=C\C(=O)CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H42O2P/c1-3-35(37)30(2)29-31(36)21-13-8-6-4-5-7-9-20-28-38(32-22-14-10-15-23-32,33-24-16-11-17-25-33)34-26-18-12-19-27-34/h3,10-12,14-19,22-27,29H,1,4-9,13,20-21,28H2,2H3/q+1/b30-29-
InChIKeyAYTIQZKZZHZJST-FLWNBWAVSA-N
MW525.69 g/mol
LogP7.76
Rot. Bonds17

About [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium

[(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium (PubChem CID 129118262) has the molecular formula C35H42O2P+ and a molecular weight of 525.69 g/mol. Its IUPAC name is [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium
PubChem CID129118262
Molecular FormulaC35H42O2P+
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name[(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium
SMILESC=CC(=O)/C(C)=C\C(=O)CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H42O2P/c1-3-35(37)30(2)29-31(36)21-13-8-6-4-5-7-9-20-28-38(32-22-14-10-15-23-32,33-24-16-11-17-25-33)34-26-18-12-19-27-34/h3,10-12,14-19,22-27,29H,1,4-9,13,20-21,28H2,2H3/q+1/b30-29-
InChIKeyAYTIQZKZZHZJST-FLWNBWAVSA-N
XLogP7.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
12-methyltridec-12-enyl(triphenyl)phosphanium
CID 172616044
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(5-benzamido-5-oxopentyl)-triphenylphosphanium
CID 19608851
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
triphenyl(undec-10-enyl)phosphanium
CID 3716115
[6-oxo-6-[tris[(2,2-dichloroacetyl)oxy]methylamino]hexyl]-triphenylphosphanium
CID 86582947

Frequently Asked Questions

What is the IUPAC name of [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium?
The IUPAC name of [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium (CID 129118262) is [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium.
What is the SMILES notation for [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium?
The canonical SMILES for [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium is C=CC(=O)/C(C)=C\C(=O)CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium?
The InChIKey is AYTIQZKZZHZJST-FLWNBWAVSA-N. The full InChI is InChI=1S/C35H42O2P/c1-3-35(37)30(2)29-31(36)21-13-8-6-4-5-7-9-20-28-38(32-22-14-10-15-23-32,33-24-16-11-17-25-33)34-26-18-12-19-27-34/h3,10-12,14-19,22-27,29H,1,4-9,13,20-21,28H2,2H3/q+1/b30-29-.
What are the key properties of [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium?
[(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium has a molecular weight of 525.69 g/mol, XLogP of 7.76, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium is sourced from PubChem (CID 129118262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).