cerium(4+);docosanoate

C88H172CeO8 — CID 23191673

IUPACcerium(4+);docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Ce+4]
InChIInChI=1S/4C22H44O2.Ce/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h4*2-21H2,1H3,(H,23,24);/q;;;;+4/p-4
InChIKeyJWATWDDNKFQSEC-UHFFFAOYSA-J
MW1498.45 g/mol
LogP26.23
Rot. Bonds80

About cerium(4+);docosanoate

cerium(4+);docosanoate (PubChem CID 23191673) has the molecular formula C88H172CeO8 and a molecular weight of 1498.45 g/mol. Its IUPAC name is cerium(4+);docosanoate.

Molecular Properties

Compound Namecerium(4+);docosanoate
PubChem CID23191673
Molecular FormulaC88H172CeO8
Molecular Weight1498.45 g/mol
Exact Mass1497.21
IUPAC Namecerium(4+);docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Ce+4]
InChIInChI=1S/4C22H44O2.Ce/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h4*2-21H2,1H3,(H,23,24);/q;;;;+4/p-4
InChIKeyJWATWDDNKFQSEC-UHFFFAOYSA-J
XLogP26.23
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds80
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001498.45
LogP ≤ 526.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
decanoate;lanthanum(3+)
CID 21139452
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
manganese(2+);bis(tricosanoate)
CID 100951425
tetrakis(octadecanoate);thorium(4+)
CID 160802738

Frequently Asked Questions

What is the IUPAC name of cerium(4+);docosanoate?
The IUPAC name of cerium(4+);docosanoate (CID 23191673) is cerium(4+);docosanoate.
What is the SMILES notation for cerium(4+);docosanoate?
The canonical SMILES for cerium(4+);docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)[O-].[Ce+4].
What is the InChIKey of cerium(4+);docosanoate?
The InChIKey is JWATWDDNKFQSEC-UHFFFAOYSA-J. The full InChI is InChI=1S/4C22H44O2.Ce/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h4*2-21H2,1H3,(H,23,24);/q;;;;+4/p-4.
What are the key properties of cerium(4+);docosanoate?
cerium(4+);docosanoate has a molecular weight of 1498.45 g/mol, XLogP of 26.23, 80 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(4+);docosanoate is sourced from PubChem (CID 23191673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).