bis(2-ethylhexyl) hydrogen phosphate

C16H35O4P — CID 9275

IUPACbis(2-ethylhexyl) hydrogen phosphate
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeySEGLCEQVOFDUPX-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.55
Rot. Bonds14

About bis(2-ethylhexyl) hydrogen phosphate

bis(2-ethylhexyl) hydrogen phosphate (PubChem CID 9275) has the molecular formula C16H35O4P and a molecular weight of 322.43 g/mol. Its IUPAC name is bis(2-ethylhexyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(2-ethylhexyl) hydrogen phosphate
PubChem CID9275
Molecular FormulaC16H35O4P
Molecular Weight322.43 g/mol
Exact Mass322.23
IUPAC Namebis(2-ethylhexyl) hydrogen phosphate
SMILESCCCCC(CC)COP(=O)(O)OCC(CC)CCCC
InChIInChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
InChIKeySEGLCEQVOFDUPX-UHFFFAOYSA-N
XLogP5.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tris(2-ethylhexyl) phosphate
CID 6537
2-Ethylhexyl dihydrogen phosphate
CID 14050
Bis(2-ethylhexyl) hydrogen phosphite
CID 6327514
1-Hexanol, 3,5,5-trimethyl-, hydrogen phosphate
CID 96179
Tris(2-ethylhexyl) phosphite
CID 9320
Bis(2-ethylhexyl) 2-ethylhexylphosphonate
CID 78952
Bis(2-ethylhexyl) phosphorodithioate
CID 22062
2-Ethylhexyl phosphonic acid mono-2-ethylhexyl ester
CID 85771
Diisooctyl phosphate
CID 103474
Isooctyl monophosphate
CID 106625
Phosphonic acid, diisotridecyl ester
CID 6335864
Bis(2-ethylhexyl) sodium phosphate
CID 23683737

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexyl) hydrogen phosphate?
The IUPAC name of bis(2-ethylhexyl) hydrogen phosphate (CID 9275) is bis(2-ethylhexyl) hydrogen phosphate.
What is the SMILES notation for bis(2-ethylhexyl) hydrogen phosphate?
The canonical SMILES for bis(2-ethylhexyl) hydrogen phosphate is CCCCC(CC)COP(=O)(O)OCC(CC)CCCC.
What is the InChIKey of bis(2-ethylhexyl) hydrogen phosphate?
The InChIKey is SEGLCEQVOFDUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18).
What are the key properties of bis(2-ethylhexyl) hydrogen phosphate?
bis(2-ethylhexyl) hydrogen phosphate has a molecular weight of 322.43 g/mol, XLogP of 5.55, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl) hydrogen phosphate is sourced from PubChem (CID 9275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).