1,1-di(undecoxy)propyl dihydrogen phosphate

C25H53O6P — CID 18935116

IUPAC1,1-di(undecoxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCOC(CC)(OCCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C25H53O6P/c1-4-7-9-11-13-15-17-19-21-23-29-25(6-3,31-32(26,27)28)30-24-22-20-18-16-14-12-10-8-5-2/h4-24H2,1-3H3,(H2,26,27,28)
InChIKeyIGGBHUMZHJGUIN-UHFFFAOYSA-N
MW480.67 g/mol
LogP8.25
Rot. Bonds25

About 1,1-di(undecoxy)propyl dihydrogen phosphate

1,1-di(undecoxy)propyl dihydrogen phosphate (PubChem CID 18935116) has the molecular formula C25H53O6P and a molecular weight of 480.67 g/mol. Its IUPAC name is 1,1-di(undecoxy)propyl dihydrogen phosphate.

Molecular Properties

Compound Name1,1-di(undecoxy)propyl dihydrogen phosphate
PubChem CID18935116
Molecular FormulaC25H53O6P
Molecular Weight480.67 g/mol
Exact Mass480.36
IUPAC Name1,1-di(undecoxy)propyl dihydrogen phosphate
SMILESCCCCCCCCCCCOC(CC)(OCCCCCCCCCCC)OP(=O)(O)O
InChIInChI=1S/C25H53O6P/c1-4-7-9-11-13-15-17-19-21-23-29-25(6-3,31-32(26,27)28)30-24-22-20-18-16-14-12-10-8-5-2/h4-24H2,1-3H3,(H2,26,27,28)
InChIKeyIGGBHUMZHJGUIN-UHFFFAOYSA-N
XLogP8.25
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutoxyethyl dihydrogen phosphate;2,2,2-tributoxyethyl dihydrogen phosphate
CID 89486636
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
hexyl dihydrogen phosphate;neodymium
CID 174801976
iron;octadecyl dihydrogen phosphate
CID 175059517
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170842594
CID 170842594
azane;octadecyl dihydrogen phosphate
CID 87905459
CID 170843971
CID 170843971
alumane;tridecyl dihydrogen phosphate
CID 173322009

Frequently Asked Questions

What is the IUPAC name of 1,1-di(undecoxy)propyl dihydrogen phosphate?
The IUPAC name of 1,1-di(undecoxy)propyl dihydrogen phosphate (CID 18935116) is 1,1-di(undecoxy)propyl dihydrogen phosphate.
What is the SMILES notation for 1,1-di(undecoxy)propyl dihydrogen phosphate?
The canonical SMILES for 1,1-di(undecoxy)propyl dihydrogen phosphate is CCCCCCCCCCCOC(CC)(OCCCCCCCCCCC)OP(=O)(O)O.
What is the InChIKey of 1,1-di(undecoxy)propyl dihydrogen phosphate?
The InChIKey is IGGBHUMZHJGUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53O6P/c1-4-7-9-11-13-15-17-19-21-23-29-25(6-3,31-32(26,27)28)30-24-22-20-18-16-14-12-10-8-5-2/h4-24H2,1-3H3,(H2,26,27,28).
What are the key properties of 1,1-di(undecoxy)propyl dihydrogen phosphate?
1,1-di(undecoxy)propyl dihydrogen phosphate has a molecular weight of 480.67 g/mol, XLogP of 8.25, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(undecoxy)propyl dihydrogen phosphate is sourced from PubChem (CID 18935116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).