tetrakis(butane-1,1-diol);titanium;dihydrate

C16H44O10Ti2 — CID 168793685

IUPACtetrakis(butane-1,1-diol);titanium;dihydrate
SMILESCCCC(O)O.CCCC(O)O.CCCC(O)O.CCCC(O)O.O.O.[Ti].[Ti]
InChIInChI=1S/4C4H10O2.2H2O.2Ti/c4*1-2-3-4(5)6;;;;/h4*4-6H,2-3H2,1H3;2*1H2;;
InChIKeyFAJSCUHUQBKIPU-UHFFFAOYSA-N
MW492.25 g/mol
LogP-1.27
Rot. Bonds8

About tetrakis(butane-1,1-diol);titanium;dihydrate

tetrakis(butane-1,1-diol);titanium;dihydrate (PubChem CID 168793685) has the molecular formula C16H44O10Ti2 and a molecular weight of 492.25 g/mol. Its IUPAC name is tetrakis(butane-1,1-diol);titanium;dihydrate.

Molecular Properties

Compound Nametetrakis(butane-1,1-diol);titanium;dihydrate
PubChem CID168793685
Molecular FormulaC16H44O10Ti2
Molecular Weight492.25 g/mol
Exact Mass492.19
IUPAC Nametetrakis(butane-1,1-diol);titanium;dihydrate
SMILESCCCC(O)O.CCCC(O)O.CCCC(O)O.CCCC(O)O.O.O.[Ti].[Ti]
InChIInChI=1S/4C4H10O2.2H2O.2Ti/c4*1-2-3-4(5)6;;;;/h4*4-6H,2-3H2,1H3;2*1H2;;
InChIKeyFAJSCUHUQBKIPU-UHFFFAOYSA-N
XLogP-1.27
TPSA224.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.25
LogP ≤ 5-1.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane;butane-1,1-diol
CID 87427051
butane-1,1-diol;oxotin
CID 175410549
butane-1,1-diol;carbonic acid
CID 88634618
butane-1,1-diol;butane-1,2,3,4-tetrol
CID 175408326
bis(butane-1,1-diol);oxalic acid
CID 158734382
CID 175979534
CID 175979534
octane-4,5-diol;hydrate
CID 141056272
butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 174889457
butane-1,1-diol;octan-1-ol
CID 174828362
butane-1,1-diol;2-(2-hydroxyethoxy)ethanol
CID 87212260

Frequently Asked Questions

What is the IUPAC name of tetrakis(butane-1,1-diol);titanium;dihydrate?
The IUPAC name of tetrakis(butane-1,1-diol);titanium;dihydrate (CID 168793685) is tetrakis(butane-1,1-diol);titanium;dihydrate.
What is the SMILES notation for tetrakis(butane-1,1-diol);titanium;dihydrate?
The canonical SMILES for tetrakis(butane-1,1-diol);titanium;dihydrate is CCCC(O)O.CCCC(O)O.CCCC(O)O.CCCC(O)O.O.O.[Ti].[Ti].
What is the InChIKey of tetrakis(butane-1,1-diol);titanium;dihydrate?
The InChIKey is FAJSCUHUQBKIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H10O2.2H2O.2Ti/c4*1-2-3-4(5)6;;;;/h4*4-6H,2-3H2,1H3;2*1H2;;.
What are the key properties of tetrakis(butane-1,1-diol);titanium;dihydrate?
tetrakis(butane-1,1-diol);titanium;dihydrate has a molecular weight of 492.25 g/mol, XLogP of -1.27, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(butane-1,1-diol);titanium;dihydrate is sourced from PubChem (CID 168793685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).