bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate

C24H51O5P — CID 169438347

IUPACbis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CCO)CCCC
InChIInChI=1S/C24H51O5P/c1-6-11-14-22(9-4)19-27-30(26,28-20-23(10-5)15-12-7-2)29-21-24(17-18-25)16-13-8-3/h22-25H,6-21H2,1-5H3
InChIKeyDYQZQWVYIMCLME-UHFFFAOYSA-N
MW450.64 g/mol
LogP7.77
Rot. Bonds22

About bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate

bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate (PubChem CID 169438347) has the molecular formula C24H51O5P and a molecular weight of 450.64 g/mol. Its IUPAC name is bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate.

Molecular Properties

Compound Namebis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
PubChem CID169438347
Molecular FormulaC24H51O5P
Molecular Weight450.64 g/mol
Exact Mass450.35
IUPAC Namebis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate
SMILESCCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CCO)CCCC
InChIInChI=1S/C24H51O5P/c1-6-11-14-22(9-4)19-27-30(26,28-20-23(10-5)15-12-7-2)29-21-24(17-18-25)16-13-8-3/h22-25H,6-21H2,1-5H3
InChIKeyDYQZQWVYIMCLME-UHFFFAOYSA-N
XLogP7.77
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-ethylhexyl dihydrogen phosphate;hydride
CID 173063880
bis[bis(2-ethylhexoxy)phosphoryloxy]indiganyl bis(2-ethylhexyl) phosphate
CID 16704221
CID 87184341
CID 87184341
CID 131883274
CID 131883274
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
2-[bis(2-ethylhexoxy)phosphoryl-(2-hydroxyethyl)amino]ethanol
CID 21256159
potassium 2-ethylhexyl hydrogen phosphate
CID 23690393
bis(2-ethylhexyl) trimethylsilyl phosphate
CID 21351371
butyl(2-ethylhexoxy)phosphinic acid
CID 57079247
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
ethyl bis(2-heptylundecyl) phosphate
CID 10963237
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate?
The IUPAC name of bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate (CID 169438347) is bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate.
What is the SMILES notation for bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate?
The canonical SMILES for bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate is CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CCO)CCCC.
What is the InChIKey of bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate?
The InChIKey is DYQZQWVYIMCLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O5P/c1-6-11-14-22(9-4)19-27-30(26,28-20-23(10-5)15-12-7-2)29-21-24(17-18-25)16-13-8-3/h22-25H,6-21H2,1-5H3.
What are the key properties of bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate?
bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate has a molecular weight of 450.64 g/mol, XLogP of 7.77, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) 2-(2-hydroxyethyl)hexyl phosphate is sourced from PubChem (CID 169438347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).