tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc

C15H18F18O6Zn — CID 5231417

IUPACtris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc
SMILESOC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.[Zn]
InChIInChI=1S/3C5H6F6O2.Zn/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*2-3,12-13H,1H2;
InChIKeyOXSFTMJMHSFAES-UHFFFAOYSA-N
MW701.66 g/mol
LogP3.67
Rot. Bonds6

About tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc

tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc (PubChem CID 5231417) has the molecular formula C15H18F18O6Zn and a molecular weight of 701.66 g/mol. Its IUPAC name is tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc.

Molecular Properties

Compound Nametris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc
PubChem CID5231417
Molecular FormulaC15H18F18O6Zn
Molecular Weight701.66 g/mol
Exact Mass700.01
IUPAC Nametris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc
SMILESOC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.[Zn]
InChIInChI=1S/3C5H6F6O2.Zn/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*2-3,12-13H,1H2;
InChIKeyOXSFTMJMHSFAES-UHFFFAOYSA-N
XLogP3.67
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.66
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Copper bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol)
CID 134939954
1,1,1,5,5,5-hexafluoropentane-2,4-diol;(2R,4R)-1,1,1,5,5,5-hexafluoropentane-2,4-diol;(4S)-1,1,1,5,5,5-hexafluoropentane-2,4-diol;manganese
CID 135017832
Copper;bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol)
CID 5249777
Copper;bis(1,1,1-trifluoropentane-2,4-diol)
CID 21135174
1,1,1,5,5,5-Hexafluoro-4-hydroxypentan-2-olate;bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);manganese
CID 5232825
Dioxidanium;cobalt;bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol)
CID 5246197
Dioxidanium;copper;bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol)
CID 5249779
Tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);rhodium
CID 21456131
Bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);nickel;trihydrate
CID 45075680
Bis(1,1,1,5,5,5-hexafluoropentane-2,4-diol);palladium
CID 164887028
CID 57695903
CID 57695903

Frequently Asked Questions

What is the IUPAC name of tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc?
The IUPAC name of tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc (CID 5231417) is tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc.
What is the SMILES notation for tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc?
The canonical SMILES for tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc is OC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.OC(CC(O)C(F)(F)F)C(F)(F)F.[Zn].
What is the InChIKey of tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc?
The InChIKey is OXSFTMJMHSFAES-UHFFFAOYSA-N. The full InChI is InChI=1S/3C5H6F6O2.Zn/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*2-3,12-13H,1H2;.
What are the key properties of tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc?
tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc has a molecular weight of 701.66 g/mol, XLogP of 3.67, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,1,5,5,5-hexafluoropentane-2,4-diol);zinc is sourced from PubChem (CID 5231417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).