bis(butan-1-olate);hexane-1,6-diolate;titanium(4+)

C14H30O4Ti — CID 170844332

IUPACbis(butan-1-olate);hexane-1,6-diolate;titanium(4+)
SMILESCCCC[O-].CCCC[O-].[O-]CCCCCC[O-].[Ti+4]
InChIInChI=1S/C6H12O2.2C4H9O.Ti/c7-5-3-1-2-4-6-8;2*1-2-3-4-5;/h1-6H2;2*2-4H2,1H3;/q-2;2*-1;+4
InChIKeyNBKURBUHTLOENT-UHFFFAOYSA-N
MW310.26 g/mol
LogP-0.44
Rot. Bonds9

About bis(butan-1-olate);hexane-1,6-diolate;titanium(4+)

bis(butan-1-olate);hexane-1,6-diolate;titanium(4+) (PubChem CID 170844332) has the molecular formula C14H30O4Ti and a molecular weight of 310.26 g/mol. Its IUPAC name is bis(butan-1-olate);hexane-1,6-diolate;titanium(4+).

Molecular Properties

Compound Namebis(butan-1-olate);hexane-1,6-diolate;titanium(4+)
PubChem CID170844332
Molecular FormulaC14H30O4Ti
Molecular Weight310.26 g/mol
Exact Mass310.16
IUPAC Namebis(butan-1-olate);hexane-1,6-diolate;titanium(4+)
SMILESCCCC[O-].CCCC[O-].[O-]CCCCCC[O-].[Ti+4]
InChIInChI=1S/C6H12O2.2C4H9O.Ti/c7-5-3-1-2-4-6-8;2*1-2-3-4-5;/h1-6H2;2*2-4H2,1H3;/q-2;2*-1;+4
InChIKeyNBKURBUHTLOENT-UHFFFAOYSA-N
XLogP-0.44
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(butan-1-olate);hexane-1,6-diolate;titanium(4+) 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

1,6-Dimethoxyhexane
CID 542359
Magnesium di(hexanolate)
CID 15420429
Dihexyl sulfate
CID 14747182
Di-n-hexylperoxid
CID 12216030
Ethylhexyl sulfate
CID 21932421
Butylperoxy hexane
CID 22714819
Magnesium dihexan-1-olate
CID 24940007
Tin tetra(hexanolate)
CID 44150652
Tetrakis(hexan-1-olate);titanium(4+)
CID 49792914
Silane, dimethoxy-, dihexyloxy-
CID 524720
Silane, triethoxy-, hexyloxy-
CID 524740
Silane, trimethoxy-, hexyloxy-
CID 524743

Frequently Asked Questions

What is the IUPAC name of bis(butan-1-olate);hexane-1,6-diolate;titanium(4+)?
The IUPAC name of bis(butan-1-olate);hexane-1,6-diolate;titanium(4+) (CID 170844332) is bis(butan-1-olate);hexane-1,6-diolate;titanium(4+).
What is the SMILES notation for bis(butan-1-olate);hexane-1,6-diolate;titanium(4+)?
The canonical SMILES for bis(butan-1-olate);hexane-1,6-diolate;titanium(4+) is CCCC[O-].CCCC[O-].[O-]CCCCCC[O-].[Ti+4].
What is the InChIKey of bis(butan-1-olate);hexane-1,6-diolate;titanium(4+)?
The InChIKey is NBKURBUHTLOENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.2C4H9O.Ti/c7-5-3-1-2-4-6-8;2*1-2-3-4-5;/h1-6H2;2*2-4H2,1H3;/q-2;2*-1;+4.
What are the key properties of bis(butan-1-olate);hexane-1,6-diolate;titanium(4+)?
bis(butan-1-olate);hexane-1,6-diolate;titanium(4+) has a molecular weight of 310.26 g/mol, XLogP of -0.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-1-olate);hexane-1,6-diolate;titanium(4+) is sourced from PubChem (CID 170844332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).