benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium

C26H30O4P+ — CID 175198620

IUPACbenzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium
SMILESCCC(C(C)O)C(C)O[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O4P/c1-4-25(20(2)27)21(3)29-31(23-16-10-6-11-17-23,24-18-12-7-13-19-24)30-26(28)22-14-8-5-9-15-22/h5-21,25,27H,4H2,1-3H3/q+1
InChIKeyWNCQFSGMOAHSLR-UHFFFAOYSA-N
MW437.50 g/mol
LogP5.15
Rot. Bonds9

About benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium

benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium (PubChem CID 175198620) has the molecular formula C26H30O4P+ and a molecular weight of 437.50 g/mol. Its IUPAC name is benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium.

Molecular Properties

Compound Namebenzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium
PubChem CID175198620
Molecular FormulaC26H30O4P+
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Namebenzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium
SMILESCCC(C(C)O)C(C)O[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30O4P/c1-4-25(20(2)27)21(3)29-31(23-16-10-6-11-17-23,24-18-12-7-13-19-24)30-26(28)22-14-8-5-9-15-22/h5-21,25,27H,4H2,1-3H3/q+1
InChIKeyWNCQFSGMOAHSLR-UHFFFAOYSA-N
XLogP5.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-dihydroxybutyl benzoate
CID 140652937
benzoic acid;3,5-diethylheptane-2,4-diol
CID 174776742
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
benzoyloxy-[2-(hydroxymethyl)-5-methyl-2-propan-2-ylhexoxy]-diphenylphosphanium
CID 175204239
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
1-aminopropyl benzoate;copper
CID 70588917
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
benzenecarboperoxoic acid;propane
CID 87106834
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
[4-(benzoyloxymethyl)-2,3-diethylhexyl] benzoate
CID 141064314

Frequently Asked Questions

What is the IUPAC name of benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium?
The IUPAC name of benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium (CID 175198620) is benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium.
What is the SMILES notation for benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium?
The canonical SMILES for benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium is CCC(C(C)O)C(C)O[P+](OC(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium?
The InChIKey is WNCQFSGMOAHSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4P/c1-4-25(20(2)27)21(3)29-31(23-16-10-6-11-17-23,24-18-12-7-13-19-24)30-26(28)22-14-8-5-9-15-22/h5-21,25,27H,4H2,1-3H3/q+1.
What are the key properties of benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium?
benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium has a molecular weight of 437.50 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxy-(3-ethyl-4-hydroxypentan-2-yl)oxy-diphenylphosphanium is sourced from PubChem (CID 175198620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).