(6-ethoxy-6-oxohexyl)-triphenylphosphanium

C26H30O2P+ — CID 10345272

IUPAC(6-ethoxy-6-oxohexyl)-triphenylphosphanium
SMILESCCOC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O2P/c1-2-28-26(27)21-13-6-14-22-29(23-15-7-3-8-16-23,24-17-9-4-10-18-24)25-19-11-5-12-20-25/h3-5,7-12,15-20H,2,6,13-14,21-22H2,1H3/q+1
InChIKeyZTAVLFUUIFGECS-UHFFFAOYSA-N
MW405.50 g/mol
LogP5.10
Rot. Bonds10

About (6-ethoxy-6-oxohexyl)-triphenylphosphanium

(6-ethoxy-6-oxohexyl)-triphenylphosphanium (PubChem CID 10345272) has the molecular formula C26H30O2P+ and a molecular weight of 405.50 g/mol. Its IUPAC name is (6-ethoxy-6-oxohexyl)-triphenylphosphanium.

Molecular Properties

Compound Name(6-ethoxy-6-oxohexyl)-triphenylphosphanium
PubChem CID10345272
Molecular FormulaC26H30O2P+
Molecular Weight405.50 g/mol
Exact Mass405.20
IUPAC Name(6-ethoxy-6-oxohexyl)-triphenylphosphanium
SMILESCCOC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O2P/c1-2-28-26(27)21-13-6-14-22-29(23-15-7-3-8-16-23,24-17-9-4-10-18-24)25-19-11-5-12-20-25/h3-5,7-12,15-20H,2,6,13-14,21-22H2,1H3/q+1
InChIKeyZTAVLFUUIFGECS-UHFFFAOYSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide
CID 133061652
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
diethyl icosanedioate
CID 5058538
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
[5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
CID 158578540
(2-ethoxy-2-oxoethyl)-triphenylphosphanium tetrafluoroborate
CID 12548333

Frequently Asked Questions

What is the IUPAC name of (6-ethoxy-6-oxohexyl)-triphenylphosphanium?
The IUPAC name of (6-ethoxy-6-oxohexyl)-triphenylphosphanium (CID 10345272) is (6-ethoxy-6-oxohexyl)-triphenylphosphanium.
What is the SMILES notation for (6-ethoxy-6-oxohexyl)-triphenylphosphanium?
The canonical SMILES for (6-ethoxy-6-oxohexyl)-triphenylphosphanium is CCOC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (6-ethoxy-6-oxohexyl)-triphenylphosphanium?
The InChIKey is ZTAVLFUUIFGECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2P/c1-2-28-26(27)21-13-6-14-22-29(23-15-7-3-8-16-23,24-17-9-4-10-18-24)25-19-11-5-12-20-25/h3-5,7-12,15-20H,2,6,13-14,21-22H2,1H3/q+1.
What are the key properties of (6-ethoxy-6-oxohexyl)-triphenylphosphanium?
(6-ethoxy-6-oxohexyl)-triphenylphosphanium has a molecular weight of 405.50 g/mol, XLogP of 5.10, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethoxy-6-oxohexyl)-triphenylphosphanium is sourced from PubChem (CID 10345272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).