1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate

C30H55O6P — CID 122612212

IUPAC1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(COCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C30H55O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-30(36-37(31,32)33)28-34-26-27-35-29-23-21-19-22-24-29/h19,21-24,30H,2-18,20,25-28H2,1H3,(H2,31,32,33)
InChIKeyRVYNXZMDYXZADZ-UHFFFAOYSA-N
MW542.74 g/mol
LogP8.99
Rot. Bonds27

About 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate

1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate (PubChem CID 122612212) has the molecular formula C30H55O6P and a molecular weight of 542.74 g/mol. Its IUPAC name is 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
PubChem CID122612212
Molecular FormulaC30H55O6P
Molecular Weight542.74 g/mol
Exact Mass542.37
IUPAC Name1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(COCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C30H55O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-30(36-37(31,32)33)28-34-26-27-35-29-23-21-19-22-24-29/h19,21-24,30H,2-18,20,25-28H2,1H3,(H2,31,32,33)
InChIKeyRVYNXZMDYXZADZ-UHFFFAOYSA-N
XLogP8.99
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(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-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
CID 151774645
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
1,1-diphenyldecan-3-yl dihydrogen phosphate
CID 141070435
bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
CID 139880754
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
pentadecan-6-yl dihydrogen phosphate
CID 22719349
bis(2-phenoxyundecyl) phosphono phosphate
CID 139670579

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate?
The IUPAC name of 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate (CID 122612212) is 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCCC(COCCOc1ccccc1)OP(=O)(O)O.
What is the InChIKey of 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate?
The InChIKey is RVYNXZMDYXZADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-30(36-37(31,32)33)28-34-26-27-35-29-23-21-19-22-24-29/h19,21-24,30H,2-18,20,25-28H2,1H3,(H2,31,32,33).
What are the key properties of 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate?
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate has a molecular weight of 542.74 g/mol, XLogP of 8.99, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate is sourced from PubChem (CID 122612212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).