ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate

C24H30O3P+ — CID 174599308

IUPACethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate
SMILESCCO[P+](C=O)(c1ccccc1)c1ccccc1.Cc1cc(C)cc(C)c1.O
InChIInChI=1S/C15H16O2P.C9H12.H2O/c1-2-17-18(13-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-7-4-8(2)6-9(3)5-7;/h3-13H,2H2,1H3;4-6H,1-3H3;1H2/q+1;;
InChIKeyBPEXGYLZOWCMBT-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.58
Rot. Bonds5

About ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate

ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate (PubChem CID 174599308) has the molecular formula C24H30O3P+ and a molecular weight of 397.48 g/mol. Its IUPAC name is ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate.

Molecular Properties

Compound Nameethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate
PubChem CID174599308
Molecular FormulaC24H30O3P+
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Nameethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate
SMILESCCO[P+](C=O)(c1ccccc1)c1ccccc1.Cc1cc(C)cc(C)c1.O
InChIInChI=1S/C15H16O2P.C9H12.H2O/c1-2-17-18(13-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-7-4-8(2)6-9(3)5-7;/h3-13H,2H2,1H3;4-6H,1-3H3;1H2/q+1;;
InChIKeyBPEXGYLZOWCMBT-UHFFFAOYSA-N
XLogP4.58
TPSA57.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethoxy(triphenyl)phosphanium
CID 10092776
ethoxy(triphenyl)phosphanium chloride
CID 154791752
ethoxy-dihydroxy-phenylphosphanium
CID 56992947
ethoxy(triphenyl)phosphanium;hydrochloride
CID 175230805
ethyl 2-chloro-3-oxopropanoate;toluene
CID 88523995
benzaldehyde;oxophosphane;1,3,5-trimethylbenzene
CID 174455120
3,3-diethoxy-2-phenylpropanal
CID 174566751
acetic acid;ethyl formate;toluene
CID 160542661
2-ethoxy-2-phenoxyacetaldehyde
CID 173336659
1-ethoxyethanol;toluene
CID 19827578
2-diphenoxyphosphanyl-2-(4-methylphenyl)acetaldehyde
CID 101037584
1,1-diethoxyethane;1,3,5-trimethylbenzene
CID 66684886

Frequently Asked Questions

What is the IUPAC name of ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate?
The IUPAC name of ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate (CID 174599308) is ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate.
What is the SMILES notation for ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate?
The canonical SMILES for ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate is CCO[P+](C=O)(c1ccccc1)c1ccccc1.Cc1cc(C)cc(C)c1.O.
What is the InChIKey of ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate?
The InChIKey is BPEXGYLZOWCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2P.C9H12.H2O/c1-2-17-18(13-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-7-4-8(2)6-9(3)5-7;/h3-13H,2H2,1H3;4-6H,1-3H3;1H2/q+1;;.
What are the key properties of ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate?
ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate has a molecular weight of 397.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-formyl-diphenylphosphanium;1,3,5-trimethylbenzene;hydrate is sourced from PubChem (CID 174599308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).