diundecyl hydrogen phosphate;phosphoric acid

C22H50O8P2 — CID 87753312

IUPACdiundecyl hydrogen phosphate;phosphoric acid
SMILESCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C22H47O4P.H3O4P/c1-3-5-7-9-11-13-15-17-19-21-25-27(23,24)26-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h3-22H2,1-2H3,(H,23,24);(H3,1,2,3,4)
InChIKeyIYKYJZXPTHPRMG-UHFFFAOYSA-N
MW504.58 g/mol
LogP7.25
Rot. Bonds22

About diundecyl hydrogen phosphate;phosphoric acid

diundecyl hydrogen phosphate;phosphoric acid (PubChem CID 87753312) has the molecular formula C22H50O8P2 and a molecular weight of 504.58 g/mol. Its IUPAC name is diundecyl hydrogen phosphate;phosphoric acid.

Molecular Properties

Compound Namediundecyl hydrogen phosphate;phosphoric acid
PubChem CID87753312
Molecular FormulaC22H50O8P2
Molecular Weight504.58 g/mol
Exact Mass504.30
IUPAC Namediundecyl hydrogen phosphate;phosphoric acid
SMILESCCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC.O=P(O)(O)O
InChIInChI=1S/C22H47O4P.H3O4P/c1-3-5-7-9-11-13-15-17-19-21-25-27(23,24)26-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h3-22H2,1-2H3,(H,23,24);(H3,1,2,3,4)
InChIKeyIYKYJZXPTHPRMG-UHFFFAOYSA-N
XLogP7.25
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.58
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
acetic acid;dioctyl hydrogen phosphate
CID 175176967
dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
CID 87504266
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of diundecyl hydrogen phosphate;phosphoric acid?
The IUPAC name of diundecyl hydrogen phosphate;phosphoric acid (CID 87753312) is diundecyl hydrogen phosphate;phosphoric acid.
What is the SMILES notation for diundecyl hydrogen phosphate;phosphoric acid?
The canonical SMILES for diundecyl hydrogen phosphate;phosphoric acid is CCCCCCCCCCCOP(=O)(O)OCCCCCCCCCCC.O=P(O)(O)O.
What is the InChIKey of diundecyl hydrogen phosphate;phosphoric acid?
The InChIKey is IYKYJZXPTHPRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O4P.H3O4P/c1-3-5-7-9-11-13-15-17-19-21-25-27(23,24)26-22-20-18-16-14-12-10-8-6-4-2;1-5(2,3)4/h3-22H2,1-2H3,(H,23,24);(H3,1,2,3,4).
What are the key properties of diundecyl hydrogen phosphate;phosphoric acid?
diundecyl hydrogen phosphate;phosphoric acid has a molecular weight of 504.58 g/mol, XLogP of 7.25, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diundecyl hydrogen phosphate;phosphoric acid is sourced from PubChem (CID 87753312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).