bis(2-methylpentane);titanium(2+);hydrate

C12H28OTi — CID 175523357

IUPACbis(2-methylpentane);titanium(2+);hydrate
SMILESO.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[Ti+2]
InChIInChI=1S/2C6H13.H2O.Ti/c2*1-4-5-6(2)3;;/h2*6H,1,4-5H2,2-3H3;1H2;/q2*-1;;+2
InChIKeyCGXFMMLLYAYJBZ-UHFFFAOYSA-N
MW236.22 g/mol
LogP3.69
Rot. Bonds4

About bis(2-methylpentane);titanium(2+);hydrate

bis(2-methylpentane);titanium(2+);hydrate (PubChem CID 175523357) has the molecular formula C12H28OTi and a molecular weight of 236.22 g/mol. Its IUPAC name is bis(2-methylpentane);titanium(2+);hydrate.

Molecular Properties

Compound Namebis(2-methylpentane);titanium(2+);hydrate
PubChem CID175523357
Molecular FormulaC12H28OTi
Molecular Weight236.22 g/mol
Exact Mass236.16
IUPAC Namebis(2-methylpentane);titanium(2+);hydrate
SMILESO.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[Ti+2]
InChIInChI=1S/2C6H13.H2O.Ti/c2*1-4-5-6(2)3;;/h2*6H,1,4-5H2,2-3H3;1H2;/q2*-1;;+2
InChIKeyCGXFMMLLYAYJBZ-UHFFFAOYSA-N
XLogP3.69
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

tris(2-methylpentane);zirconium(3+);hydrate
CID 164789251
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 bis(2-methylpentane);titanium(2+);hydrate?
The IUPAC name of bis(2-methylpentane);titanium(2+);hydrate (CID 175523357) is bis(2-methylpentane);titanium(2+);hydrate.
What is the SMILES notation for bis(2-methylpentane);titanium(2+);hydrate?
The canonical SMILES for bis(2-methylpentane);titanium(2+);hydrate is O.[CH2-]CCC(C)C.[CH2-]CCC(C)C.[Ti+2].
What is the InChIKey of bis(2-methylpentane);titanium(2+);hydrate?
The InChIKey is CGXFMMLLYAYJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H13.H2O.Ti/c2*1-4-5-6(2)3;;/h2*6H,1,4-5H2,2-3H3;1H2;/q2*-1;;+2.
What are the key properties of bis(2-methylpentane);titanium(2+);hydrate?
bis(2-methylpentane);titanium(2+);hydrate has a molecular weight of 236.22 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpentane);titanium(2+);hydrate is sourced from PubChem (CID 175523357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).