tris(5-methylhexan-1-ol);titanium;dihydrate

C21H52O5Ti — CID 175523388

IUPACtris(5-methylhexan-1-ol);titanium;dihydrate
SMILESCC(C)CCCCO.CC(C)CCCCO.CC(C)CCCCO.O.O.[Ti]
InChIInChI=1S/3C7H16O.2H2O.Ti/c3*1-7(2)5-3-4-6-8;;;/h3*7-8H,3-6H2,1-2H3;2*1H2;
InChIKeyURAASILSHZULAA-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.76
Rot. Bonds12

About tris(5-methylhexan-1-ol);titanium;dihydrate

tris(5-methylhexan-1-ol);titanium;dihydrate (PubChem CID 175523388) has the molecular formula C21H52O5Ti and a molecular weight of 432.51 g/mol. Its IUPAC name is tris(5-methylhexan-1-ol);titanium;dihydrate.

Molecular Properties

Compound Nametris(5-methylhexan-1-ol);titanium;dihydrate
PubChem CID175523388
Molecular FormulaC21H52O5Ti
Molecular Weight432.51 g/mol
Exact Mass432.33
IUPAC Nametris(5-methylhexan-1-ol);titanium;dihydrate
SMILESCC(C)CCCCO.CC(C)CCCCO.CC(C)CCCCO.O.O.[Ti]
InChIInChI=1S/3C7H16O.2H2O.Ti/c3*1-7(2)5-3-4-6-8;;;/h3*7-8H,3-6H2,1-2H3;2*1H2;
InChIKeyURAASILSHZULAA-UHFFFAOYSA-N
XLogP3.76
TPSA123.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tris(5-methylhexan-1-ol);titanium;dihydrate 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

16-methylheptadecan-1-ol;titanium
CID 151630620
4-methylpentan-1-ol;titanium;dihydrate
CID 175523375
alumane;6-methylheptan-1-ol
CID 174615736
bis(5-methylhexan-1-ol);zirconium(4+);tetrahydroxide
CID 175523353
CID 172760633
CID 172760633
sodium;hydride;8-methylnonan-1-ol
CID 175362951
3-methylbutan-1-ol;9-methyldecan-1-ol;11-methyldodecan-1-ol;6-methylheptan-1-ol;5-methylhexan-1-ol;8-methylnonan-1-ol;7-methyloctan-1-ol;4-methylpentan-1-ol;12-methyltridecan-1-ol;10-methylundecan-1-ol
CID 161175838
CID 6335748
CID 6335748
2,6,10,15,19,23-hexamethyltetracosane;16-methylheptadecan-1-ol
CID 174818152
17-methyloctadecane-1,11-diol
CID 91311361
6-methylheptan-1-ol;phosphoric acid
CID 138394969
6-methylheptan-1-ol;phosphoric acid;zirconium
CID 174855290

Frequently Asked Questions

What is the IUPAC name of tris(5-methylhexan-1-ol);titanium;dihydrate?
The IUPAC name of tris(5-methylhexan-1-ol);titanium;dihydrate (CID 175523388) is tris(5-methylhexan-1-ol);titanium;dihydrate.
What is the SMILES notation for tris(5-methylhexan-1-ol);titanium;dihydrate?
The canonical SMILES for tris(5-methylhexan-1-ol);titanium;dihydrate is CC(C)CCCCO.CC(C)CCCCO.CC(C)CCCCO.O.O.[Ti].
What is the InChIKey of tris(5-methylhexan-1-ol);titanium;dihydrate?
The InChIKey is URAASILSHZULAA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H16O.2H2O.Ti/c3*1-7(2)5-3-4-6-8;;;/h3*7-8H,3-6H2,1-2H3;2*1H2;.
What are the key properties of tris(5-methylhexan-1-ol);titanium;dihydrate?
tris(5-methylhexan-1-ol);titanium;dihydrate has a molecular weight of 432.51 g/mol, XLogP of 3.76, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-methylhexan-1-ol);titanium;dihydrate is sourced from PubChem (CID 175523388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).