bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate

C28H43O8P — CID 139880754

IUPACbis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
SMILESCCCCC(COP(=O)(O)OCC(CCCC)OCCOc1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C28H43O8P/c1-3-5-13-27(33-21-19-31-25-15-9-7-10-16-25)23-35-37(29,30)36-24-28(14-6-4-2)34-22-20-32-26-17-11-8-12-18-26/h7-12,15-18,27-28H,3-6,13-14,19-24H2,1-2H3,(H,29,30)
InChIKeySSEIJOXBMBDIGK-UHFFFAOYSA-N
MW538.62 g/mol
LogP6.43
Rot. Bonds22

About bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate

bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate (PubChem CID 139880754) has the molecular formula C28H43O8P and a molecular weight of 538.62 g/mol. Its IUPAC name is bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
PubChem CID139880754
Molecular FormulaC28H43O8P
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Namebis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
SMILESCCCCC(COP(=O)(O)OCC(CCCC)OCCOc1ccccc1)OCCOc1ccccc1
InChIInChI=1S/C28H43O8P/c1-3-5-13-27(33-21-19-31-25-15-9-7-10-16-25)23-35-37(29,30)36-24-28(14-6-4-2)34-22-20-32-26-17-11-8-12-18-26/h7-12,15-18,27-28H,3-6,13-14,19-24H2,1-2H3,(H,29,30)
InChIKeySSEIJOXBMBDIGK-UHFFFAOYSA-N
XLogP6.43
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
CID 122612198
1-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
CID 122613122
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
CID 122613231
1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
2-(1-phenoxyundecan-2-yloxy)ethyl prop-2-enoate
CID 69414913
2-(2-phenoxyethoxy)tetradecanoic acid
CID 122611876
2-(2-phenoxyethoxy)pentadecanoic acid
CID 122612494
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
(2-ethoxy-2-phenoxyethyl) octyl hydrogen phosphate
CID 54296903
2-ethylhexyl diphenyl phosphate;phosphoric acid
CID 172820434
bis(2-phenoxypropyl) hydrogen phosphate
CID 21023163

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate?
The IUPAC name of bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate (CID 139880754) is bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate.
What is the SMILES notation for bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate?
The canonical SMILES for bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate is CCCCC(COP(=O)(O)OCC(CCCC)OCCOc1ccccc1)OCCOc1ccccc1.
What is the InChIKey of bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate?
The InChIKey is SSEIJOXBMBDIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43O8P/c1-3-5-13-27(33-21-19-31-25-15-9-7-10-16-25)23-35-37(29,30)36-24-28(14-6-4-2)34-22-20-32-26-17-11-8-12-18-26/h7-12,15-18,27-28H,3-6,13-14,19-24H2,1-2H3,(H,29,30).
What are the key properties of bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate?
bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate has a molecular weight of 538.62 g/mol, XLogP of 6.43, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate is sourced from PubChem (CID 139880754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).