tris(2-methylpentane);zirconium(3+);hydrate

C18H41OZr — CID 164789251

IUPACtris(2-methylpentane);zirconium(3+);hydrate
SMILESO.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[Zr+3]
InChIInChI=1S/3C6H13.H2O.Zr/c3*1-4-5-6(2)3;;/h3*6H,1,4-5H2,2-3H3;1H2;/q3*-1;;+3
InChIKeyALEUVDSTZVSFIK-UHFFFAOYSA-N
MW364.75 g/mol
LogP5.94
Rot. Bonds6

About tris(2-methylpentane);zirconium(3+);hydrate

tris(2-methylpentane);zirconium(3+);hydrate (PubChem CID 164789251) has the molecular formula C18H41OZr and a molecular weight of 364.75 g/mol. Its IUPAC name is tris(2-methylpentane);zirconium(3+);hydrate.

Molecular Properties

Compound Nametris(2-methylpentane);zirconium(3+);hydrate
PubChem CID164789251
Molecular FormulaC18H41OZr
Molecular Weight364.75 g/mol
Exact Mass363.22
IUPAC Nametris(2-methylpentane);zirconium(3+);hydrate
SMILESO.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[Zr+3]
InChIInChI=1S/3C6H13.H2O.Zr/c3*1-4-5-6(2)3;;/h3*6H,1,4-5H2,2-3H3;1H2;/q3*-1;;+3
InChIKeyALEUVDSTZVSFIK-UHFFFAOYSA-N
XLogP5.94
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.75
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tris(2-methylpentane);zirconium(3+);hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-methylpentane);titanium(2+);hydrate
CID 175523357
2-methylpentane;rubidium(1+)
CID 163579122
zinc bis(2-methylpentane)
CID 11481754
2-methylpentane;zirconium(4+);trihydroxide
CID 172719510
ethane;lanthanum;2-methylpentane
CID 154248830
2-methylnonane;titanium;hydrate
CID 174186153
tetrakis(2-methylhexane);titanium(4+)
CID 164789244
cobalt;2-methylheptane
CID 170567086
tris(2-methylheptadecane);titanium(3+)
CID 23174974
2-methyloctane;titanium(4+);trihydroxide
CID 174186181
magnesium;2-methylheptane;propane
CID 140617225
2,5-dimethylheptane
CID 90756934

Frequently Asked Questions

What is the IUPAC name of tris(2-methylpentane);zirconium(3+);hydrate?
The IUPAC name of tris(2-methylpentane);zirconium(3+);hydrate (CID 164789251) is tris(2-methylpentane);zirconium(3+);hydrate.
What is the SMILES notation for tris(2-methylpentane);zirconium(3+);hydrate?
The canonical SMILES for tris(2-methylpentane);zirconium(3+);hydrate is O.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[Zr+3].
What is the InChIKey of tris(2-methylpentane);zirconium(3+);hydrate?
The InChIKey is ALEUVDSTZVSFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H13.H2O.Zr/c3*1-4-5-6(2)3;;/h3*6H,1,4-5H2,2-3H3;1H2;/q3*-1;;+3.
What are the key properties of tris(2-methylpentane);zirconium(3+);hydrate?
tris(2-methylpentane);zirconium(3+);hydrate has a molecular weight of 364.75 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpentane);zirconium(3+);hydrate is sourced from PubChem (CID 164789251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).