1-(2-icosylphenoxy)ethyl dihydrogen phosphate

C28H51O5P — CID 122612545

IUPAC1-(2-icosylphenoxy)ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccccc1OC(C)OP(=O)(O)O
InChIInChI=1S/C28H51O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24-21-22-25-28(27)32-26(2)33-34(29,30)31/h21-22,24-26H,3-20,23H2,1-2H3,(H2,29,30,31)
InChIKeyKXJMZVDXMWWXMT-UHFFFAOYSA-N
MW498.69 g/mol
LogP9.10
Rot. Bonds23

About 1-(2-icosylphenoxy)ethyl dihydrogen phosphate

1-(2-icosylphenoxy)ethyl dihydrogen phosphate (PubChem CID 122612545) has the molecular formula C28H51O5P and a molecular weight of 498.69 g/mol. Its IUPAC name is 1-(2-icosylphenoxy)ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-(2-icosylphenoxy)ethyl dihydrogen phosphate
PubChem CID122612545
Molecular FormulaC28H51O5P
Molecular Weight498.69 g/mol
Exact Mass498.35
IUPAC Name1-(2-icosylphenoxy)ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCc1ccccc1OC(C)OP(=O)(O)O
InChIInChI=1S/C28H51O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24-21-22-25-28(27)32-26(2)33-34(29,30)31/h21-22,24-26H,3-20,23H2,1-2H3,(H2,29,30,31)
InChIKeyKXJMZVDXMWWXMT-UHFFFAOYSA-N
XLogP9.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[bis[1-(2-dodecylphenoxy)ethylsulfanyl]phosphoryloxy]ethoxy]-2-dodecylbenzene
CID 88798209
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
1-(2-dodecylphenoxy)ethanol
CID 175113805
sodium;hydride;(2-octylphenyl) dihydrogen phosphate
CID 173327470
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
ethoxyethane;(2-octylphenyl) dihydrogen phosphate
CID 66830836
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
2-[2-(2-nonylphenoxy)propyl]phenol
CID 67180434
(2-hexylphenyl) propanoate
CID 173224312
azane;1-nonyl-2-(2-nonylphenoxy)benzene;sulfuric acid
CID 172996794
(2-octylphenyl) hydrogen sulfite
CID 21399380

Frequently Asked Questions

What is the IUPAC name of 1-(2-icosylphenoxy)ethyl dihydrogen phosphate?
The IUPAC name of 1-(2-icosylphenoxy)ethyl dihydrogen phosphate (CID 122612545) is 1-(2-icosylphenoxy)ethyl dihydrogen phosphate.
What is the SMILES notation for 1-(2-icosylphenoxy)ethyl dihydrogen phosphate?
The canonical SMILES for 1-(2-icosylphenoxy)ethyl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCCc1ccccc1OC(C)OP(=O)(O)O.
What is the InChIKey of 1-(2-icosylphenoxy)ethyl dihydrogen phosphate?
The InChIKey is KXJMZVDXMWWXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51O5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-24-21-22-25-28(27)32-26(2)33-34(29,30)31/h21-22,24-26H,3-20,23H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-(2-icosylphenoxy)ethyl dihydrogen phosphate?
1-(2-icosylphenoxy)ethyl dihydrogen phosphate has a molecular weight of 498.69 g/mol, XLogP of 9.10, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-icosylphenoxy)ethyl dihydrogen phosphate is sourced from PubChem (CID 122612545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).