ethyl methyl phosphate;tetrapentylphosphanium

C23H52O4P2 — CID 89312416

IUPACethyl methyl phosphate;tetrapentylphosphanium
SMILESCCCCC[P+](CCCCC)(CCCCC)CCCCC.CCOP(=O)([O-])OC
InChIInChI=1S/C20H44P.C3H9O4P/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;1-3-7-8(4,5)6-2/h5-20H2,1-4H3;3H2,1-2H3,(H,4,5)/q+1;/p-1
InChIKeyWHTRZUBHJUFQMS-UHFFFAOYSA-M
MW454.61 g/mol
LogP7.90
Rot. Bonds19

About ethyl methyl phosphate;tetrapentylphosphanium

ethyl methyl phosphate;tetrapentylphosphanium (PubChem CID 89312416) has the molecular formula C23H52O4P2 and a molecular weight of 454.61 g/mol. Its IUPAC name is ethyl methyl phosphate;tetrapentylphosphanium.

Molecular Properties

Compound Nameethyl methyl phosphate;tetrapentylphosphanium
PubChem CID89312416
Molecular FormulaC23H52O4P2
Molecular Weight454.61 g/mol
Exact Mass454.33
IUPAC Nameethyl methyl phosphate;tetrapentylphosphanium
SMILESCCCCC[P+](CCCCC)(CCCCC)CCCCC.CCOP(=O)([O-])OC
InChIInChI=1S/C20H44P.C3H9O4P/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;1-3-7-8(4,5)6-2/h5-20H2,1-4H3;3H2,1-2H3,(H,4,5)/q+1;/p-1
InChIKeyWHTRZUBHJUFQMS-UHFFFAOYSA-M
XLogP7.90
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dimethyl phosphate;tributyl(dodecyl)phosphanium
CID 160807591
dimethyl phosphate;triethyl(octyl)phosphanium
CID 87571418
sodium ethyl methyl phosphate
CID 134607083
dimethyl phosphate;tetrapropylphosphanium
CID 87475978
propyl phosphate;bis(tetrahexylphosphanium)
CID 87474397
heptyl methyl phosphate
CID 22497569
ethyl hexyl phosphate
CID 22057005
heptyl methyl phosphate;1-methoxybutane
CID 160703471
butylazanium;diethyl phosphate
CID 170458045
disodium bis(diethyl phosphate)
CID 57370561
copper bis(diethyl phosphate)
CID 23448356
trihexyl(2-methoxyethyl)phosphanium
CID 87077620

Frequently Asked Questions

What is the IUPAC name of ethyl methyl phosphate;tetrapentylphosphanium?
The IUPAC name of ethyl methyl phosphate;tetrapentylphosphanium (CID 89312416) is ethyl methyl phosphate;tetrapentylphosphanium.
What is the SMILES notation for ethyl methyl phosphate;tetrapentylphosphanium?
The canonical SMILES for ethyl methyl phosphate;tetrapentylphosphanium is CCCCC[P+](CCCCC)(CCCCC)CCCCC.CCOP(=O)([O-])OC.
What is the InChIKey of ethyl methyl phosphate;tetrapentylphosphanium?
The InChIKey is WHTRZUBHJUFQMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44P.C3H9O4P/c1-5-9-13-17-21(18-14-10-6-2,19-15-11-7-3)20-16-12-8-4;1-3-7-8(4,5)6-2/h5-20H2,1-4H3;3H2,1-2H3,(H,4,5)/q+1;/p-1.
What are the key properties of ethyl methyl phosphate;tetrapentylphosphanium?
ethyl methyl phosphate;tetrapentylphosphanium has a molecular weight of 454.61 g/mol, XLogP of 7.90, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl methyl phosphate;tetrapentylphosphanium is sourced from PubChem (CID 89312416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).