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

C27H49O7P — CID 122612198

IUPAC1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(COCCOCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C27H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-27(34-35(28,29)30)25-32-22-21-31-23-24-33-26-18-16-14-17-19-26/h14,16-19,27H,2-13,15,20-25H2,1H3,(H2,28,29,30)
InChIKeyFBINCENZTOEIIZ-UHFFFAOYSA-N
MW516.66 g/mol
LogP7.06
Rot. Bonds25

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

1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate (PubChem CID 122612198) has the molecular formula C27H49O7P and a molecular weight of 516.66 g/mol. Its IUPAC name is 1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
PubChem CID122612198
Molecular FormulaC27H49O7P
Molecular Weight516.66 g/mol
Exact Mass516.32
IUPAC Name1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC(COCCOCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C27H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-27(34-35(28,29)30)25-32-22-21-31-23-24-33-26-18-16-14-17-19-26/h14,16-19,27H,2-13,15,20-25H2,1H3,(H2,28,29,30)
InChIKeyFBINCENZTOEIIZ-UHFFFAOYSA-N
XLogP7.06
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 57.06
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-(2-phenoxyethoxy)ethoxy]ethoxy]octadecan-2-yl dihydrogen phosphate
CID 122613122
1-[2-(2-phenoxyethoxy)ethoxy]icosan-2-yl dihydrogen phosphate
CID 122613231
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-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
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]heptadecan-2-yl dihydrogen phosphate?
The IUPAC name of 1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate (CID 122612198) is 1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate.
What is the SMILES notation for 1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate?
The canonical SMILES for 1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate is CCCCCCCCCCCCCCCC(COCCOCCOc1ccccc1)OP(=O)(O)O.
What is the InChIKey of 1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate?
The InChIKey is FBINCENZTOEIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-27(34-35(28,29)30)25-32-22-21-31-23-24-33-26-18-16-14-17-19-26/h14,16-19,27H,2-13,15,20-25H2,1H3,(H2,28,29,30).
What are the key properties of 1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate?
1-[2-(2-phenoxyethoxy)ethoxy]heptadecan-2-yl dihydrogen phosphate has a molecular weight of 516.66 g/mol, XLogP of 7.06, 25 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]heptadecan-2-yl dihydrogen phosphate is sourced from PubChem (CID 122612198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).