bis(2-phenoxyundecyl) phosphono phosphate

C34H56O9P2 — CID 139670579

IUPACbis(2-phenoxyundecyl) phosphono phosphate
SMILESCCCCCCCCCC(COP(=O)(OCC(CCCCCCCCC)Oc1ccccc1)OP(=O)(O)O)Oc1ccccc1
InChIInChI=1S/C34H56O9P2/c1-3-5-7-9-11-13-17-27-33(41-31-23-19-15-20-24-31)29-39-45(38,43-44(35,36)37)40-30-34(42-32-25-21-16-22-26-32)28-18-14-12-10-8-6-4-2/h15-16,19-26,33-34H,3-14,17-18,27-30H2,1-2H3,(H2,35,36,37)
InChIKeyXTTATTLCVIKQDW-UHFFFAOYSA-N
MW670.76 g/mol
LogP10.41
Rot. Bonds28

About bis(2-phenoxyundecyl) phosphono phosphate

bis(2-phenoxyundecyl) phosphono phosphate (PubChem CID 139670579) has the molecular formula C34H56O9P2 and a molecular weight of 670.76 g/mol. Its IUPAC name is bis(2-phenoxyundecyl) phosphono phosphate.

Molecular Properties

Compound Namebis(2-phenoxyundecyl) phosphono phosphate
PubChem CID139670579
Molecular FormulaC34H56O9P2
Molecular Weight670.76 g/mol
Exact Mass670.34
IUPAC Namebis(2-phenoxyundecyl) phosphono phosphate
SMILESCCCCCCCCCC(COP(=O)(OCC(CCCCCCCCC)Oc1ccccc1)OP(=O)(O)O)Oc1ccccc1
InChIInChI=1S/C34H56O9P2/c1-3-5-7-9-11-13-17-27-33(41-31-23-19-15-20-24-31)29-39-45(38,43-44(35,36)37)40-30-34(42-32-25-21-16-22-26-32)28-18-14-12-10-8-6-4-2/h15-16,19-26,33-34H,3-14,17-18,27-30H2,1-2H3,(H2,35,36,37)
InChIKeyXTTATTLCVIKQDW-UHFFFAOYSA-N
XLogP10.41
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674
tetracosan-8-yloxybenzene
CID 154135377
undecan-6-yloxybenzene
CID 130316504
2-naphthalen-1-yloxynonadecyl dihydrogen phosphate
CID 150700579
2-naphthalen-1-yloxytetradecyl dihydrogen phosphate
CID 158283775
1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
1-(2-phenoxydecoxy)ethanol
CID 69066857
2-phenoxyethyl phosphono tetradecyl phosphate
CID 174879807
1-phenoxypentadecylphosphonic acid
CID 118692933
1-(2-phenoxyethoxy)docosan-2-yl dihydrogen phosphate
CID 122612212

Frequently Asked Questions

What is the IUPAC name of bis(2-phenoxyundecyl) phosphono phosphate?
The IUPAC name of bis(2-phenoxyundecyl) phosphono phosphate (CID 139670579) is bis(2-phenoxyundecyl) phosphono phosphate.
What is the SMILES notation for bis(2-phenoxyundecyl) phosphono phosphate?
The canonical SMILES for bis(2-phenoxyundecyl) phosphono phosphate is CCCCCCCCCC(COP(=O)(OCC(CCCCCCCCC)Oc1ccccc1)OP(=O)(O)O)Oc1ccccc1.
What is the InChIKey of bis(2-phenoxyundecyl) phosphono phosphate?
The InChIKey is XTTATTLCVIKQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O9P2/c1-3-5-7-9-11-13-17-27-33(41-31-23-19-15-20-24-31)29-39-45(38,43-44(35,36)37)40-30-34(42-32-25-21-16-22-26-32)28-18-14-12-10-8-6-4-2/h15-16,19-26,33-34H,3-14,17-18,27-30H2,1-2H3,(H2,35,36,37).
What are the key properties of bis(2-phenoxyundecyl) phosphono phosphate?
bis(2-phenoxyundecyl) phosphono phosphate has a molecular weight of 670.76 g/mol, XLogP of 10.41, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-phenoxyundecyl) phosphono phosphate is sourced from PubChem (CID 139670579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).