bis(2-ethylhexanoate);titanium(4+);dichloride

C16H30Cl2O4Ti — CID 173230651

IUPACbis(2-ethylhexanoate);titanium(4+);dichloride
SMILESCCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C8H16O2.2ClH.Ti/c2*1-3-5-6-7(4-2)8(9)10;;;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1H;/q;;;;+4/p-4
InChIKeyPUOKFEJVRZCQEN-UHFFFAOYSA-J
MW405.19 g/mol
LogP-4.09
Rot. Bonds10

About bis(2-ethylhexanoate);titanium(4+);dichloride

bis(2-ethylhexanoate);titanium(4+);dichloride (PubChem CID 173230651) has the molecular formula C16H30Cl2O4Ti and a molecular weight of 405.19 g/mol. Its IUPAC name is bis(2-ethylhexanoate);titanium(4+);dichloride.

Molecular Properties

Compound Namebis(2-ethylhexanoate);titanium(4+);dichloride
PubChem CID173230651
Molecular FormulaC16H30Cl2O4Ti
Molecular Weight405.19 g/mol
Exact Mass404.10
IUPAC Namebis(2-ethylhexanoate);titanium(4+);dichloride
SMILESCCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/2C8H16O2.2ClH.Ti/c2*1-3-5-6-7(4-2)8(9)10;;;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1H;/q;;;;+4/p-4
InChIKeyPUOKFEJVRZCQEN-UHFFFAOYSA-J
XLogP-4.09
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexanoate);titanium(4+);dichloride?
The IUPAC name of bis(2-ethylhexanoate);titanium(4+);dichloride (CID 173230651) is bis(2-ethylhexanoate);titanium(4+);dichloride.
What is the SMILES notation for bis(2-ethylhexanoate);titanium(4+);dichloride?
The canonical SMILES for bis(2-ethylhexanoate);titanium(4+);dichloride is CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of bis(2-ethylhexanoate);titanium(4+);dichloride?
The InChIKey is PUOKFEJVRZCQEN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C8H16O2.2ClH.Ti/c2*1-3-5-6-7(4-2)8(9)10;;;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1H;/q;;;;+4/p-4.
What are the key properties of bis(2-ethylhexanoate);titanium(4+);dichloride?
bis(2-ethylhexanoate);titanium(4+);dichloride has a molecular weight of 405.19 g/mol, XLogP of -4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexanoate);titanium(4+);dichloride is sourced from PubChem (CID 173230651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).