(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium

C34H44O3P+ — CID 175780869

IUPAC(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium
SMILESCCOC(=O)C(CCCCCCCCCCC(C)=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H44O3P/c1-3-37-34(36)33(28-20-9-7-5-4-6-8-13-21-29(2)35)38(30-22-14-10-15-23-30,31-24-16-11-17-25-31)32-26-18-12-19-27-32/h10-12,14-19,22-27,33H,3-9,13,20-21,28H2,1-2H3/q+1
InChIKeyLKPIZOFHLTZQRC-UHFFFAOYSA-N
MW531.70 g/mol
LogP7.40
Rot. Bonds17

About (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium

(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium (PubChem CID 175780869) has the molecular formula C34H44O3P+ and a molecular weight of 531.70 g/mol. Its IUPAC name is (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium
PubChem CID175780869
Molecular FormulaC34H44O3P+
Molecular Weight531.70 g/mol
Exact Mass531.30
IUPAC Name(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium
SMILESCCOC(=O)C(CCCCCCCCCCC(C)=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H44O3P/c1-3-37-34(36)33(28-20-9-7-5-4-6-8-13-21-29(2)35)38(30-22-14-10-15-23-30,31-24-16-11-17-25-31)32-26-18-12-19-27-32/h10-12,14-19,22-27,33H,3-9,13,20-21,28H2,1-2H3/q+1
InChIKeyLKPIZOFHLTZQRC-UHFFFAOYSA-N
XLogP7.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
ethyl 5-oxo-2-phenylhexanoate
CID 15445591
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(1,2-diethoxy-2-oxoethyl)-triphenylphosphanium;hydrochloride
CID 126960654
(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium
CID 101240763
2-triphenylphosphaniumylpentanethioate
CID 12561676
anisole;hexadecan-2-one
CID 167511071
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
benzoic acid;octan-2-one
CID 174815510
(1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide
CID 22356948
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
triphenyl(1-phenylnonyl)phosphanium bromide
CID 90019945

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium?
The IUPAC name of (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium (CID 175780869) is (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium.
What is the SMILES notation for (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium?
The canonical SMILES for (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium is CCOC(=O)C(CCCCCCCCCCC(C)=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium?
The InChIKey is LKPIZOFHLTZQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O3P/c1-3-37-34(36)33(28-20-9-7-5-4-6-8-13-21-29(2)35)38(30-22-14-10-15-23-30,31-24-16-11-17-25-31)32-26-18-12-19-27-32/h10-12,14-19,22-27,33H,3-9,13,20-21,28H2,1-2H3/q+1.
What are the key properties of (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium?
(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium has a molecular weight of 531.70 g/mol, XLogP of 7.40, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium is sourced from PubChem (CID 175780869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).