dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate

C16H37O7PZr — CID 87504266

IUPACdihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OCCCCCCCC.O=[Zr](O)O
InChIInChI=1S/C16H35O4P.2H2O.O.Zr/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;;;;/h3-16H2,1-2H3,(H,17,18);2*1H2;;/q;;;;+2/p-2
InChIKeyMALVCCGSLQWVAQ-UHFFFAOYSA-L
MW463.66 g/mol
LogP4.61
Rot. Bonds16

About dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate

dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate (PubChem CID 87504266) has the molecular formula C16H37O7PZr and a molecular weight of 463.66 g/mol. Its IUPAC name is dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate.

Molecular Properties

Compound Namedihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
PubChem CID87504266
Molecular FormulaC16H37O7PZr
Molecular Weight463.66 g/mol
Exact Mass462.13
IUPAC Namedihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
SMILESCCCCCCCCOP(=O)(O)OCCCCCCCC.O=[Zr](O)O
InChIInChI=1S/C16H35O4P.2H2O.O.Zr/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;;;;/h3-16H2,1-2H3,(H,17,18);2*1H2;;/q;;;;+2/p-2
InChIKeyMALVCCGSLQWVAQ-UHFFFAOYSA-L
XLogP4.61
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 54.61
H-Bond Donors ≤ 53
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
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
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
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate?
The IUPAC name of dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate (CID 87504266) is dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate.
What is the SMILES notation for dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate?
The canonical SMILES for dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate is CCCCCCCCOP(=O)(O)OCCCCCCCC.O=[Zr](O)O.
What is the InChIKey of dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate?
The InChIKey is MALVCCGSLQWVAQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H35O4P.2H2O.O.Zr/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;;;;/h3-16H2,1-2H3,(H,17,18);2*1H2;;/q;;;;+2/p-2.
What are the key properties of dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate?
dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate has a molecular weight of 463.66 g/mol, XLogP of 4.61, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate is sourced from PubChem (CID 87504266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).