benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)

C21H40O5Ti — CID 162060265

IUPACbenzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].Oc1ccccc1O.[CH2-]CCCCC.[Ti+4]
InChIInChI=1S/C6H6O2.C6H13.3C3H7O.Ti/c7-5-3-1-2-4-6(5)8;1-3-5-6-4-2;3*1-3(2)4;/h1-4,7-8H;1,3-6H2,2H3;3*3H,1-2H3;/q;4*-1;+4
InChIKeyWSWRBXKXZDLMGX-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.76
Rot. Bonds3

About benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)

benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+) (PubChem CID 162060265) has the molecular formula C21H40O5Ti and a molecular weight of 420.41 g/mol. Its IUPAC name is benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+).

Molecular Properties

Compound Namebenzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)
PubChem CID162060265
Molecular FormulaC21H40O5Ti
Molecular Weight420.41 g/mol
Exact Mass420.24
IUPAC Namebenzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].Oc1ccccc1O.[CH2-]CCCCC.[Ti+4]
InChIInChI=1S/C6H6O2.C6H13.3C3H7O.Ti/c7-5-3-1-2-4-6(5)8;1-3-5-6-4-2;3*1-3(2)4;/h1-4,7-8H;1,3-6H2,2H3;3*3H,1-2H3;/q;4*-1;+4
InChIKeyWSWRBXKXZDLMGX-UHFFFAOYSA-N
XLogP2.76
TPSA109.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tetrakis(nonane);phenol;zirconium(4+)
CID 88632131
dichlorotungsten;nonane;phenol
CID 150757460
hexane;propan-2-ol;toluene
CID 70146833
sodium;dodecane;iodobenzene
CID 174686721
dodecane;propan-2-ol;titanium
CID 88687204
dodecane;phenol
CID 157210063
benzene-1,2-diol;tetrabutylphosphanium;hydroxide
CID 68855891
bis(nonane);tris(oxygen(2-));bis(titanium(4+))
CID 161222745
hexane;methanol;zirconium
CID 141397985
sodium;benzenesulfonic acid;hexadecane
CID 155229592
2-(2-methyltetradecan-3-yl)phenol
CID 66867142
heptadecane
CID 156905849

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)?
The IUPAC name of benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+) (CID 162060265) is benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+).
What is the SMILES notation for benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)?
The canonical SMILES for benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].CC(C)[O-].Oc1ccccc1O.[CH2-]CCCCC.[Ti+4].
What is the InChIKey of benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)?
The InChIKey is WSWRBXKXZDLMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C6H13.3C3H7O.Ti/c7-5-3-1-2-4-6(5)8;1-3-5-6-4-2;3*1-3(2)4;/h1-4,7-8H;1,3-6H2,2H3;3*3H,1-2H3;/q;4*-1;+4.
What are the key properties of benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+)?
benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+) has a molecular weight of 420.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2-diol;hexane;tris(propan-2-olate);titanium(4+) is sourced from PubChem (CID 162060265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).