cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid

C32H61CeO8 — CID 172697860

IUPACcerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O.CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ce+3]
InChIInChI=1S/4C8H16O2.Ce/c4*1-3-5-6-7(4-2)8(9)10;/h4*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+3/p-3
InChIKeyCOGVESHIJGJATC-UHFFFAOYSA-K
MW713.95 g/mol
LogP5.15
Rot. Bonds20

About cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid

cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid (PubChem CID 172697860) has the molecular formula C32H61CeO8 and a molecular weight of 713.95 g/mol. Its IUPAC name is cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid.

Molecular Properties

Compound Namecerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid
PubChem CID172697860
Molecular FormulaC32H61CeO8
Molecular Weight713.95 g/mol
Exact Mass713.34
IUPAC Namecerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O.CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ce+3]
InChIInChI=1S/4C8H16O2.Ce/c4*1-3-5-6-7(4-2)8(9)10;/h4*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+3/p-3
InChIKeyCOGVESHIJGJATC-UHFFFAOYSA-K
XLogP5.15
TPSA157.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.95
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 21474875
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CID 13388286
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
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tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
2-ethylhexanoate;tin(2+)
CID 23616604
bis(2-ethylhexanoate);titanium(4+);dichloride
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2-ethylhexanoic acid;palladium(2+)
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Frequently Asked Questions

What is the IUPAC name of cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid?
The IUPAC name of cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid (CID 172697860) is cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid.
What is the SMILES notation for cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid?
The canonical SMILES for cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid is CCCCC(CC)C(=O)O.CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ce+3].
What is the InChIKey of cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid?
The InChIKey is COGVESHIJGJATC-UHFFFAOYSA-K. The full InChI is InChI=1S/4C8H16O2.Ce/c4*1-3-5-6-7(4-2)8(9)10;/h4*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+3/p-3.
What are the key properties of cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid?
cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid has a molecular weight of 713.95 g/mol, XLogP of 5.15, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);tris(2-ethylhexanoate);2-ethylhexanoic acid is sourced from PubChem (CID 172697860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).