1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate

C30H55O7P — CID 122613231

IUPAC1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(COCCOCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C30H55O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-30(37-38(31,32)33)28-35-25-24-34-26-27-36-29-21-19-17-20-22-29/h17,19-22,30H,2-16,18,23-28H2,1H3,(H2,31,32,33)
InChIKeyGUWHCQHIRZCFTG-UHFFFAOYSA-N
MW558.74 g/mol
LogP8.23
Rot. Bonds28

About 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate

1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate (PubChem CID 122613231) has the molecular formula C30H55O7P and a molecular weight of 558.74 g/mol. Its IUPAC name is 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
PubChem CID122613231
Molecular FormulaC30H55O7P
Molecular Weight558.74 g/mol
Exact Mass558.37
IUPAC Name1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(COCCOCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C30H55O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-30(37-38(31,32)33)28-35-25-24-34-26-27-36-29-21-19-17-20-22-29/h17,19-22,30H,2-16,18,23-28H2,1H3,(H2,31,32,33)
InChIKeyGUWHCQHIRZCFTG-UHFFFAOYSA-N
XLogP8.23
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
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
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
bis[2-(2-phenoxyethoxy)hexyl] hydrogen phosphate
CID 139880754
2-pentoxyethoxybenzene
CID 54431229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate?
The IUPAC name of 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate (CID 122613231) is 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCC(COCCOCCOc1ccccc1)OP(=O)(O)O.
What is the InChIKey of 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate?
The InChIKey is GUWHCQHIRZCFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-30(37-38(31,32)33)28-35-25-24-34-26-27-36-29-21-19-17-20-22-29/h17,19-22,30H,2-16,18,23-28H2,1H3,(H2,31,32,33).
What are the key properties of 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate?
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate has a molecular weight of 558.74 g/mol, XLogP of 8.23, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate is sourced from PubChem (CID 122613231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).