dimethyl phosphate;triethyl(octyl)phosphanium

C16H38O4P2 — CID 87571418

IUPACdimethyl phosphate;triethyl(octyl)phosphanium
SMILESCCCCCCCC[P+](CC)(CC)CC.COP(=O)([O-])OC
InChIInChI=1S/C14H32P.C2H7O4P/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-5-7(3,4)6-2/h5-14H2,1-4H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyUPEVIKONQXUWOM-UHFFFAOYSA-M
MW356.42 g/mol
LogP5.17
Rot. Bonds12

About dimethyl phosphate;triethyl(octyl)phosphanium

dimethyl phosphate;triethyl(octyl)phosphanium (PubChem CID 87571418) has the molecular formula C16H38O4P2 and a molecular weight of 356.42 g/mol. Its IUPAC name is dimethyl phosphate;triethyl(octyl)phosphanium.

Molecular Properties

Compound Namedimethyl phosphate;triethyl(octyl)phosphanium
PubChem CID87571418
Molecular FormulaC16H38O4P2
Molecular Weight356.42 g/mol
Exact Mass356.22
IUPAC Namedimethyl phosphate;triethyl(octyl)phosphanium
SMILESCCCCCCCC[P+](CC)(CC)CC.COP(=O)([O-])OC
InChIInChI=1S/C14H32P.C2H7O4P/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-5-7(3,4)6-2/h5-14H2,1-4H3;1-2H3,(H,3,4)/q+1;/p-1
InChIKeyUPEVIKONQXUWOM-UHFFFAOYSA-M
XLogP5.17
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.42
LogP ≤ 55.17
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
ethyl methyl phosphate;tetrapentylphosphanium
CID 89312416
triethyl(octyl)phosphanium
CID 18769208
dimethyl phosphate;tetrapropylphosphanium
CID 87475978
didecyl(diethyl)phosphanium
CID 87777324
diethyl(dihexyl)phosphanium
CID 22000710
propyl phosphate;bis(tetrahexylphosphanium)
CID 87474397
heptyl methyl phosphate
CID 22497569
butyl-ethyl-dioctylphosphanium
CID 87508514
diethyl-di(tetradecyl)phosphanium bromide
CID 87778577
butyl-diethyl-hexylphosphanium
CID 87509146
ethyl-hexyl-dipropylphosphanium
CID 87508300

Frequently Asked Questions

What is the IUPAC name of dimethyl phosphate;triethyl(octyl)phosphanium?
The IUPAC name of dimethyl phosphate;triethyl(octyl)phosphanium (CID 87571418) is dimethyl phosphate;triethyl(octyl)phosphanium.
What is the SMILES notation for dimethyl phosphate;triethyl(octyl)phosphanium?
The canonical SMILES for dimethyl phosphate;triethyl(octyl)phosphanium is CCCCCCCC[P+](CC)(CC)CC.COP(=O)([O-])OC.
What is the InChIKey of dimethyl phosphate;triethyl(octyl)phosphanium?
The InChIKey is UPEVIKONQXUWOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H32P.C2H7O4P/c1-5-9-10-11-12-13-14-15(6-2,7-3)8-4;1-5-7(3,4)6-2/h5-14H2,1-4H3;1-2H3,(H,3,4)/q+1;/p-1.
What are the key properties of dimethyl phosphate;triethyl(octyl)phosphanium?
dimethyl phosphate;triethyl(octyl)phosphanium has a molecular weight of 356.42 g/mol, XLogP of 5.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;triethyl(octyl)phosphanium is sourced from PubChem (CID 87571418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).