tetrakis(octan-3-olate);titanium(4+)

C32H68O4Ti — CID 22250648

IUPACtetrakis(octan-3-olate);titanium(4+)
SMILESCCCCCC([O-])CC.CCCCCC([O-])CC.CCCCCC([O-])CC.CCCCCC([O-])CC.[Ti+4]
InChIInChI=1S/4C8H17O.Ti/c4*1-3-5-6-7-8(9)4-2;/h4*8H,3-7H2,1-2H3;/q4*-1;+4
InChIKeyJEVQZOXSDCAGSG-UHFFFAOYSA-N
MW564.76 g/mol
LogP6.82
Rot. Bonds20

About tetrakis(octan-3-olate);titanium(4+)

tetrakis(octan-3-olate);titanium(4+) (PubChem CID 22250648) has the molecular formula C32H68O4Ti and a molecular weight of 564.76 g/mol. Its IUPAC name is tetrakis(octan-3-olate);titanium(4+).

Molecular Properties

Compound Nametetrakis(octan-3-olate);titanium(4+)
PubChem CID22250648
Molecular FormulaC32H68O4Ti
Molecular Weight564.76 g/mol
Exact Mass564.46
IUPAC Nametetrakis(octan-3-olate);titanium(4+)
SMILESCCCCCC([O-])CC.CCCCCC([O-])CC.CCCCCC([O-])CC.CCCCCC([O-])CC.[Ti+4]
InChIInChI=1S/4C8H17O.Ti/c4*1-3-5-6-7-8(9)4-2;/h4*8H,3-7H2,1-2H3;/q4*-1;+4
InChIKeyJEVQZOXSDCAGSG-UHFFFAOYSA-N
XLogP6.82
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium heptan-3-olate
CID 140992163
tetrakis(hexan-3-olate);titanium(4+)
CID 158546387
tetrakis(nonan-5-olate);tin(4+)
CID 160574109
dilithium;(3R)-undecan-3-olate
CID 134905430
sodium 1-aminododecan-2-olate
CID 88793038
potassium heptan-2-olate
CID 165147938
sodium nonan-2-olate
CID 23695654
CID 123664056
CID 123664056
aluminum;hexane;tris(propan-2-olate)
CID 173368889
9,10-diethyloctadecane
CID 530164
3-ethylicosane
CID 528487
3-ethylpentacosane
CID 22224239

Frequently Asked Questions

What is the IUPAC name of tetrakis(octan-3-olate);titanium(4+)?
The IUPAC name of tetrakis(octan-3-olate);titanium(4+) (CID 22250648) is tetrakis(octan-3-olate);titanium(4+).
What is the SMILES notation for tetrakis(octan-3-olate);titanium(4+)?
The canonical SMILES for tetrakis(octan-3-olate);titanium(4+) is CCCCCC([O-])CC.CCCCCC([O-])CC.CCCCCC([O-])CC.CCCCCC([O-])CC.[Ti+4].
What is the InChIKey of tetrakis(octan-3-olate);titanium(4+)?
The InChIKey is JEVQZOXSDCAGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H17O.Ti/c4*1-3-5-6-7-8(9)4-2;/h4*8H,3-7H2,1-2H3;/q4*-1;+4.
What are the key properties of tetrakis(octan-3-olate);titanium(4+)?
tetrakis(octan-3-olate);titanium(4+) has a molecular weight of 564.76 g/mol, XLogP of 6.82, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(octan-3-olate);titanium(4+) is sourced from PubChem (CID 22250648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).