dioctyl hydrogen phosphate;zinc

C16H35O4PZn — CID 20743274

IUPACdioctyl hydrogen phosphate;zinc
SMILESCCCCCCCCOP(=O)(O)OCCCCCCCC.[Zn]
InChIInChI=1S/C16H35O4P.Zn/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);
InChIKeyXTRUQXNOVLZYPC-UHFFFAOYSA-N
MW387.82 g/mol
LogP5.84
Rot. Bonds16

About dioctyl hydrogen phosphate;zinc

dioctyl hydrogen phosphate;zinc (PubChem CID 20743274) has the molecular formula C16H35O4PZn and a molecular weight of 387.82 g/mol. Its IUPAC name is dioctyl hydrogen phosphate;zinc.

Molecular Properties

Compound Namedioctyl hydrogen phosphate;zinc
PubChem CID20743274
Molecular FormulaC16H35O4PZn
Molecular Weight387.82 g/mol
Exact Mass386.16
IUPAC Namedioctyl hydrogen phosphate;zinc
SMILESCCCCCCCCOP(=O)(O)OCCCCCCCC.[Zn]
InChIInChI=1S/C16H35O4P.Zn/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);
InChIKeyXTRUQXNOVLZYPC-UHFFFAOYSA-N
XLogP5.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.82
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
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 dioctyl hydrogen phosphate;zinc?
The IUPAC name of dioctyl hydrogen phosphate;zinc (CID 20743274) is dioctyl hydrogen phosphate;zinc.
What is the SMILES notation for dioctyl hydrogen phosphate;zinc?
The canonical SMILES for dioctyl hydrogen phosphate;zinc is CCCCCCCCOP(=O)(O)OCCCCCCCC.[Zn].
What is the InChIKey of dioctyl hydrogen phosphate;zinc?
The InChIKey is XTRUQXNOVLZYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.Zn/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);.
What are the key properties of dioctyl hydrogen phosphate;zinc?
dioctyl hydrogen phosphate;zinc has a molecular weight of 387.82 g/mol, XLogP of 5.84, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl hydrogen phosphate;zinc is sourced from PubChem (CID 20743274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).