2-phenoxyethyl phosphono tetradecyl phosphate

C22H40O8P2 — CID 174879807

IUPAC2-phenoxyethyl phosphono tetradecyl phosphate
SMILESCCCCCCCCCCCCCCOP(=O)(OCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C22H40O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-28-32(26,30-31(23,24)25)29-21-20-27-22-17-14-13-15-18-22/h13-15,17-18H,2-12,16,19-21H2,1H3,(H2,23,24,25)
InChIKeyIWYLQYAXRXSSBZ-UHFFFAOYSA-N
MW494.50 g/mol
LogP7.02
Rot. Bonds21

About 2-phenoxyethyl phosphono tetradecyl phosphate

2-phenoxyethyl phosphono tetradecyl phosphate (PubChem CID 174879807) has the molecular formula C22H40O8P2 and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-phenoxyethyl phosphono tetradecyl phosphate.

Molecular Properties

Compound Name2-phenoxyethyl phosphono tetradecyl phosphate
PubChem CID174879807
Molecular FormulaC22H40O8P2
Molecular Weight494.50 g/mol
Exact Mass494.22
IUPAC Name2-phenoxyethyl phosphono tetradecyl phosphate
SMILESCCCCCCCCCCCCCCOP(=O)(OCCOc1ccccc1)OP(=O)(O)O
InChIInChI=1S/C22H40O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-28-32(26,30-31(23,24)25)29-21-20-27-22-17-14-13-15-18-22/h13-15,17-18H,2-12,16,19-21H2,1H3,(H2,23,24,25)
InChIKeyIWYLQYAXRXSSBZ-UHFFFAOYSA-N
XLogP7.02
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

octadecyl phenyl phosphono phosphate
CID 174802974
dihexyl phosphono phosphate
CID 87086295
dodecyl phosphono tetradecyl phosphate
CID 175243600
heptyl nonyl phosphono phosphate
CID 174822042
potassium;didodecyl phosphono phosphate;hydride
CID 175169291
hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
pentoxybenzene;undecane
CID 174778179
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
hexyl phenyl hydrogen phosphate
CID 66863526
bis(2-phenoxyundecyl) phosphono phosphate
CID 139670579
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl phosphono tetradecyl phosphate?
The IUPAC name of 2-phenoxyethyl phosphono tetradecyl phosphate (CID 174879807) is 2-phenoxyethyl phosphono tetradecyl phosphate.
What is the SMILES notation for 2-phenoxyethyl phosphono tetradecyl phosphate?
The canonical SMILES for 2-phenoxyethyl phosphono tetradecyl phosphate is CCCCCCCCCCCCCCOP(=O)(OCCOc1ccccc1)OP(=O)(O)O.
What is the InChIKey of 2-phenoxyethyl phosphono tetradecyl phosphate?
The InChIKey is IWYLQYAXRXSSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O8P2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-28-32(26,30-31(23,24)25)29-21-20-27-22-17-14-13-15-18-22/h13-15,17-18H,2-12,16,19-21H2,1H3,(H2,23,24,25).
What are the key properties of 2-phenoxyethyl phosphono tetradecyl phosphate?
2-phenoxyethyl phosphono tetradecyl phosphate has a molecular weight of 494.50 g/mol, XLogP of 7.02, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl phosphono tetradecyl phosphate is sourced from PubChem (CID 174879807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).