hexane-1,6-diol;hydroxy(oxo)titanium

C6H15O4Ti — CID 22728262

IUPAChexane-1,6-diol;hydroxy(oxo)titanium
SMILESO=[Ti]O.OCCCCCCO
InChIInChI=1S/C6H14O2.H2O.O.Ti/c7-5-3-1-2-4-6-8;;;/h7-8H,1-6H2;1H2;;/q;;;+1/p-1
InChIKeyMYLVHRXMMZMYKY-UHFFFAOYSA-M
MW199.05 g/mol
LogP-0.15
Rot. Bonds5

About hexane-1,6-diol;hydroxy(oxo)titanium

hexane-1,6-diol;hydroxy(oxo)titanium (PubChem CID 22728262) has the molecular formula C6H15O4Ti and a molecular weight of 199.05 g/mol. Its IUPAC name is hexane-1,6-diol;hydroxy(oxo)titanium.

Molecular Properties

Compound Namehexane-1,6-diol;hydroxy(oxo)titanium
PubChem CID22728262
Molecular FormulaC6H15O4Ti
Molecular Weight199.05 g/mol
Exact Mass199.04
IUPAC Namehexane-1,6-diol;hydroxy(oxo)titanium
SMILESO=[Ti]O.OCCCCCCO
InChIInChI=1S/C6H14O2.H2O.O.Ti/c7-5-3-1-2-4-6-8;;;/h7-8H,1-6H2;1H2;;/q;;;+1/p-1
InChIKeyMYLVHRXMMZMYKY-UHFFFAOYSA-M
XLogP-0.15
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydroxy(oxo)titanium;octadecan-1-ol
CID 87137055
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
tricosane-1,23-diol
CID 25144332
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
dioxotitanium;octadecan-1-ol
CID 174509043
CID 158555375
CID 158555375
methanediol;pentane-1,5-diol
CID 90027781
hexane-1,6-diol;hydroiodide
CID 175146639

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;hydroxy(oxo)titanium?
The IUPAC name of hexane-1,6-diol;hydroxy(oxo)titanium (CID 22728262) is hexane-1,6-diol;hydroxy(oxo)titanium.
What is the SMILES notation for hexane-1,6-diol;hydroxy(oxo)titanium?
The canonical SMILES for hexane-1,6-diol;hydroxy(oxo)titanium is O=[Ti]O.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;hydroxy(oxo)titanium?
The InChIKey is MYLVHRXMMZMYKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14O2.H2O.O.Ti/c7-5-3-1-2-4-6-8;;;/h7-8H,1-6H2;1H2;;/q;;;+1/p-1.
What are the key properties of hexane-1,6-diol;hydroxy(oxo)titanium?
hexane-1,6-diol;hydroxy(oxo)titanium has a molecular weight of 199.05 g/mol, XLogP of -0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;hydroxy(oxo)titanium is sourced from PubChem (CID 22728262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).