bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate

C20H43O6P — CID 175210786

IUPACbis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate
SMILESCCCCC(CC)COC(C)OP(=O)(O)OC(C)OCC(CC)CCCC
InChIInChI=1S/C20H43O6P/c1-7-11-13-19(9-3)15-23-17(5)25-27(21,22)26-18(6)24-16-20(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3,(H,21,22)
InChIKeyCMCNHHAXMKZBTJ-UHFFFAOYSA-N
MW410.53 g/mol
LogP6.28
Rot. Bonds18

About bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate

bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate (PubChem CID 175210786) has the molecular formula C20H43O6P and a molecular weight of 410.53 g/mol. Its IUPAC name is bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate
PubChem CID175210786
Molecular FormulaC20H43O6P
Molecular Weight410.53 g/mol
Exact Mass410.28
IUPAC Namebis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate
SMILESCCCCC(CC)COC(C)OP(=O)(O)OC(C)OCC(CC)CCCC
InChIInChI=1S/C20H43O6P/c1-7-11-13-19(9-3)15-23-17(5)25-27(21,22)26-18(6)24-16-20(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3,(H,21,22)
InChIKeyCMCNHHAXMKZBTJ-UHFFFAOYSA-N
XLogP6.28
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(1-ethoxyethoxymethyl)heptane
CID 173293823
bis(1-hexoxyethyl) hydrogen phosphate
CID 87400533
CID 87184341
CID 87184341
CID 131883274
CID 131883274
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
(2S)-2-(2-ethylhexoxy)propanoic acid
CID 104875836
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
aziridine;bis(2-ethylhexyl) hydrogen phosphate
CID 161127551
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393

Frequently Asked Questions

What is the IUPAC name of bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate?
The IUPAC name of bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate (CID 175210786) is bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate.
What is the SMILES notation for bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate?
The canonical SMILES for bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate is CCCCC(CC)COC(C)OP(=O)(O)OC(C)OCC(CC)CCCC.
What is the InChIKey of bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate?
The InChIKey is CMCNHHAXMKZBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O6P/c1-7-11-13-19(9-3)15-23-17(5)25-27(21,22)26-18(6)24-16-20(10-4)14-12-8-2/h17-20H,7-16H2,1-6H3,(H,21,22).
What are the key properties of bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate?
bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate has a molecular weight of 410.53 g/mol, XLogP of 6.28, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2-ethylhexoxy)ethyl] hydrogen phosphate is sourced from PubChem (CID 175210786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).