dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate

C21H46O5P2 — CID 100928697

IUPACdihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
SMILESCCCCCCP(=O)(CCCCCC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C21H46O5P2/c1-5-9-12-14-17-27(22,18-15-13-10-6-2)20-26-28(23,24)25-19-21(8-4)16-11-7-3/h21H,5-20H2,1-4H3,(H,23,24)
InChIKeyFQSPEQIQSQGFHQ-UHFFFAOYSA-N
MW440.54 g/mol
LogP7.82
Rot. Bonds20

About dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate

dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate (PubChem CID 100928697) has the molecular formula C21H46O5P2 and a molecular weight of 440.54 g/mol. Its IUPAC name is dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate.

Molecular Properties

Compound Namedihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
PubChem CID100928697
Molecular FormulaC21H46O5P2
Molecular Weight440.54 g/mol
Exact Mass440.28
IUPAC Namedihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
SMILESCCCCCCP(=O)(CCCCCC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C21H46O5P2/c1-5-9-12-14-17-27(22,18-15-13-10-6-2)20-26-28(23,24)25-19-21(8-4)16-11-7-3/h21H,5-20H2,1-4H3,(H,23,24)
InChIKeyFQSPEQIQSQGFHQ-UHFFFAOYSA-N
XLogP7.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 57.82
H-Bond Donors ≤ 51
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

bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-ethylhexoxy(hexyl)phosphinic acid
CID 141274612
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
2-ethylhexyl 8-methylnonyl hydrogen phosphate
CID 174470689
bis(2-ethylhexyl) hydrogen phosphate;octadec-9-en-1-amine
CID 3034854
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
CID 87184341
CID 87184341
CID 131883274
CID 131883274
[2-ethylhexoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
CID 57171045

Frequently Asked Questions

What is the IUPAC name of dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate?
The IUPAC name of dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate (CID 100928697) is dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate.
What is the SMILES notation for dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate?
The canonical SMILES for dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate is CCCCCCP(=O)(CCCCCC)COP(=O)(O)OCC(CC)CCCC.
What is the InChIKey of dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate?
The InChIKey is FQSPEQIQSQGFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O5P2/c1-5-9-12-14-17-27(22,18-15-13-10-6-2)20-26-28(23,24)25-19-21(8-4)16-11-7-3/h21H,5-20H2,1-4H3,(H,23,24).
What are the key properties of dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate?
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate has a molecular weight of 440.54 g/mol, XLogP of 7.82, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate is sourced from PubChem (CID 100928697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).