(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide

C28H34BrO2P — CID 133061652

IUPAC(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide
SMILESCCC(C)OC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H34O2P.BrH/c1-3-24(2)30-28(29)22-14-7-15-23-31(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27;/h4-6,8-13,16-21,24H,3,7,14-15,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyJPWODXXRMFTWKA-UHFFFAOYSA-M
MW513.46 g/mol
LogP2.89
Rot. Bonds11

About (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide

(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide (PubChem CID 133061652) has the molecular formula C28H34BrO2P and a molecular weight of 513.46 g/mol. Its IUPAC name is (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide
PubChem CID133061652
Molecular FormulaC28H34BrO2P
Molecular Weight513.46 g/mol
Exact Mass512.15
IUPAC Name(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide
SMILESCCC(C)OC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H34O2P.BrH/c1-3-24(2)30-28(29)22-14-7-15-23-31(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27;/h4-6,8-13,16-21,24H,3,7,14-15,22-23H2,1-2H3;1H/q+1;/p-1
InChIKeyJPWODXXRMFTWKA-UHFFFAOYSA-M
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 52.89
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
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
butan-2-yl 3-phenylpropanoate
CID 562005
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
[(2R)-4-phenylbutan-2-yl] dodecanoate
CID 101268268
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496

Frequently Asked Questions

What is the IUPAC name of (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide?
The IUPAC name of (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide (CID 133061652) is (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide.
What is the SMILES notation for (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide?
The canonical SMILES for (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide is CCC(C)OC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide?
The InChIKey is JPWODXXRMFTWKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34O2P.BrH/c1-3-24(2)30-28(29)22-14-7-15-23-31(25-16-8-4-9-17-25,26-18-10-5-11-19-26)27-20-12-6-13-21-27;/h4-6,8-13,16-21,24H,3,7,14-15,22-23H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide?
(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide has a molecular weight of 513.46 g/mol, XLogP of 2.89, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide is sourced from PubChem (CID 133061652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).