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

C22H39O7P — CID 150186674

IUPAC2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1
InChIInChI=1S/C22H39O7P/c1-2-3-4-5-6-7-8-10-15-22(29-21-13-11-9-12-14-21)20-27-17-16-26-18-19-28-30(23,24)25/h9,11-14,22H,2-8,10,15-20H2,1H3,(H2,23,24,25)
InChIKeyFMOMKKGVKZXEMO-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.11
Rot. Bonds20

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

2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate (PubChem CID 150186674) has the molecular formula C22H39O7P and a molecular weight of 446.52 g/mol. Its IUPAC name is 2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
PubChem CID150186674
Molecular FormulaC22H39O7P
Molecular Weight446.52 g/mol
Exact Mass446.24
IUPAC Name2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
SMILESCCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1
InChIInChI=1S/C22H39O7P/c1-2-3-4-5-6-7-8-10-15-22(29-21-13-11-9-12-14-21)20-27-17-16-26-18-19-28-30(23,24)25/h9,11-14,22H,2-8,10,15-20H2,1H3,(H2,23,24,25)
InChIKeyFMOMKKGVKZXEMO-UHFFFAOYSA-N
XLogP5.11
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.11
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-phenoxyicosoxy)ethoxy]ethyl dihydrogen phosphate
CID 151774645
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
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-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate?
The IUPAC name of 2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate (CID 150186674) is 2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate is CCCCCCCCCCC(COCCOCCOP(=O)(O)O)Oc1ccccc1.
What is the InChIKey of 2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate?
The InChIKey is FMOMKKGVKZXEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39O7P/c1-2-3-4-5-6-7-8-10-15-22(29-21-13-11-9-12-14-21)20-27-17-16-26-18-19-28-30(23,24)25/h9,11-14,22H,2-8,10,15-20H2,1H3,(H2,23,24,25).
What are the key properties of 2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate?
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate has a molecular weight of 446.52 g/mol, XLogP of 5.11, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 150186674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).