tris(7,7-dimethyloctan-1-one);titanium(3+)

C30H57O3Ti — CID 18183571

IUPACtris(7,7-dimethyloctan-1-one);titanium(3+)
SMILESCC(C)(C)CCCCC[C-]=O.CC(C)(C)CCCCC[C-]=O.CC(C)(C)CCCCC[C-]=O.[Ti+3]
InChIInChI=1S/3C10H19O.Ti/c3*1-10(2,3)8-6-4-5-7-9-11;/h3*4-8H2,1-3H3;/q3*-1;+3
InChIKeyXHGCKTBVFDGSII-UHFFFAOYSA-N
MW513.65 g/mol
LogP9.28
Rot. Bonds15

About tris(7,7-dimethyloctan-1-one);titanium(3+)

tris(7,7-dimethyloctan-1-one);titanium(3+) (PubChem CID 18183571) has the molecular formula C30H57O3Ti and a molecular weight of 513.65 g/mol. Its IUPAC name is tris(7,7-dimethyloctan-1-one);titanium(3+).

Molecular Properties

Compound Nametris(7,7-dimethyloctan-1-one);titanium(3+)
PubChem CID18183571
Molecular FormulaC30H57O3Ti
Molecular Weight513.65 g/mol
Exact Mass513.38
IUPAC Nametris(7,7-dimethyloctan-1-one);titanium(3+)
SMILESCC(C)(C)CCCCC[C-]=O.CC(C)(C)CCCCC[C-]=O.CC(C)(C)CCCCC[C-]=O.[Ti+3]
InChIInChI=1S/3C10H19O.Ti/c3*1-10(2,3)8-6-4-5-7-9-11;/h3*4-8H2,1-3H3;/q3*-1;+3
InChIKeyXHGCKTBVFDGSII-UHFFFAOYSA-N
XLogP9.28
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 18985391
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tridecan-1-one;zirconium(4+);trichloride
CID 159832602
potassium;octadecan-1-one;hydroxide
CID 154614653
azane;2,2-dimethylundecane
CID 172735807
18,18-dimethylnonadecan-1-amine
CID 53249240
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CID 172814192
9,9-dimethyldecane-1-thiol
CID 522495
1,1,1-trifluoro-20,20-dimethylhenicosane
CID 152547440
12,12-dimethyltridecan-1-amine
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15,15-dimethylhexadecan-2-one
CID 19021221

Frequently Asked Questions

What is the IUPAC name of tris(7,7-dimethyloctan-1-one);titanium(3+)?
The IUPAC name of tris(7,7-dimethyloctan-1-one);titanium(3+) (CID 18183571) is tris(7,7-dimethyloctan-1-one);titanium(3+).
What is the SMILES notation for tris(7,7-dimethyloctan-1-one);titanium(3+)?
The canonical SMILES for tris(7,7-dimethyloctan-1-one);titanium(3+) is CC(C)(C)CCCCC[C-]=O.CC(C)(C)CCCCC[C-]=O.CC(C)(C)CCCCC[C-]=O.[Ti+3].
What is the InChIKey of tris(7,7-dimethyloctan-1-one);titanium(3+)?
The InChIKey is XHGCKTBVFDGSII-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H19O.Ti/c3*1-10(2,3)8-6-4-5-7-9-11;/h3*4-8H2,1-3H3;/q3*-1;+3.
What are the key properties of tris(7,7-dimethyloctan-1-one);titanium(3+)?
tris(7,7-dimethyloctan-1-one);titanium(3+) has a molecular weight of 513.65 g/mol, XLogP of 9.28, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(7,7-dimethyloctan-1-one);titanium(3+) is sourced from PubChem (CID 18183571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).