2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate

C30H55O7P — CID 151774645

IUPAC2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1
InChIInChI=1S/C30H55O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-30(37-29-21-19-17-20-22-29)28-35-25-24-34-26-27-36-38(31,32)33/h17,19-22,30H,2-16,18,23-28H2,1H3,(H2,31,32,33)
InChIKeyRTIDWNVTMBLGNM-UHFFFAOYSA-N
MW558.74 g/mol
LogP8.23
Rot. Bonds28

About 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate

2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate (PubChem CID 151774645) has the molecular formula C30H55O7P and a molecular weight of 558.74 g/mol. Its IUPAC name is 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
PubChem CID151774645
Molecular FormulaC30H55O7P
Molecular Weight558.74 g/mol
Exact Mass558.37
IUPAC Name2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1
InChIInChI=1S/C30H55O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-30(37-29-21-19-17-20-22-29)28-35-25-24-34-26-27-36-38(31,32)33/h17,19-22,30H,2-16,18,23-28H2,1H3,(H2,31,32,33)
InChIKeyRTIDWNVTMBLGNM-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

2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 151025553
bis(2-phenoxyundecyl) phosphono phosphate
CID 139670579
2-[2-(2-naphthalen-1-yloxyheptoxy)ethoxy]ethyl dihydrogen phosphate
CID 152717239
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-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212
2-(2-naphthalen-1-ylperoxytridecoxy)ethyl dihydrogen phosphate
CID 172825589
tetracosan-8-yloxybenzene
CID 154135377
undecan-6-yloxybenzene
CID 130316504

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate (CID 151774645) is 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate is CCCCCCCCCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1.
What is the InChIKey of 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate?
The InChIKey is RTIDWNVTMBLGNM-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(37-29-21-19-17-20-22-29)28-35-25-24-34-26-27-36-38(31,32)33/h17,19-22,30H,2-16,18,23-28H2,1H3,(H2,31,32,33).
What are the key properties of 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate?
2-[2-(2-phenoxyicosoxy)ethoxy]ethyl 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 2-[2-(2-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 151774645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).