barium(2+);bis(icosanoate)

C40H78BaO4 — CID 6451429

IUPACbarium(2+);bis(icosanoate)
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2]
InChIInChI=1S/2C20H40O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h2*2-19H2,1H3,(H,21,22);/q;;+2/p-2
InChIKeyOWILMSYOGSOBBZ-UHFFFAOYSA-L
MW760.39 g/mol
LogP11.18
Rot. Bonds36

About barium(2+);bis(icosanoate)

barium(2+);bis(icosanoate) (PubChem CID 6451429) has the molecular formula C40H78BaO4 and a molecular weight of 760.39 g/mol. Its IUPAC name is barium(2+);bis(icosanoate).

Molecular Properties

Compound Namebarium(2+);bis(icosanoate)
PubChem CID6451429
Molecular FormulaC40H78BaO4
Molecular Weight760.39 g/mol
Exact Mass760.50
IUPAC Namebarium(2+);bis(icosanoate)
SMILESCCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2]
InChIInChI=1S/2C20H40O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h2*2-19H2,1H3,(H,21,22);/q;;+2/p-2
InChIKeyOWILMSYOGSOBBZ-UHFFFAOYSA-L
XLogP11.18
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.39
LogP ≤ 511.18
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

CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
calcium;zinc;barium(2+);hexakis(octadecanoate)
CID 173338441
calcium;hexadecanoate;octadecanoate
CID 22065418
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
bis(undecanoate);zirconium(2+)
CID 18995554
decanoate;lanthanum(3+)
CID 21139452
manganese(2+);bis(tricosanoate)
CID 100951425
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(icosanoate)?
The IUPAC name of barium(2+);bis(icosanoate) (CID 6451429) is barium(2+);bis(icosanoate).
What is the SMILES notation for barium(2+);bis(icosanoate)?
The canonical SMILES for barium(2+);bis(icosanoate) is CCCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCC(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(icosanoate)?
The InChIKey is OWILMSYOGSOBBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H40O2.Ba/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h2*2-19H2,1H3,(H,21,22);/q;;+2/p-2.
What are the key properties of barium(2+);bis(icosanoate)?
barium(2+);bis(icosanoate) has a molecular weight of 760.39 g/mol, XLogP of 11.18, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(icosanoate) is sourced from PubChem (CID 6451429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).