tris((Z)-icos-9-enoate);scandium(3+)

C60H111O6Sc — CID 175691845

IUPACtris((Z)-icos-9-enoate);scandium(3+)
SMILESCCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Sc+3]
InChIInChI=1S/3C20H38O2.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h3*11-12H,2-10,13-19H2,1H3,(H,21,22);/q;;;+3/p-3/b3*12-11-;
InChIKeySWCJSOXSQVZEDL-GCNXSBQASA-K
MW973.50 g/mol
LogP16.66
Rot. Bonds51

About tris((Z)-icos-9-enoate);scandium(3+)

tris((Z)-icos-9-enoate);scandium(3+) (PubChem CID 175691845) has the molecular formula C60H111O6Sc and a molecular weight of 973.50 g/mol. Its IUPAC name is tris((Z)-icos-9-enoate);scandium(3+).

Molecular Properties

Compound Nametris((Z)-icos-9-enoate);scandium(3+)
PubChem CID175691845
Molecular FormulaC60H111O6Sc
Molecular Weight973.50 g/mol
Exact Mass972.79
IUPAC Nametris((Z)-icos-9-enoate);scandium(3+)
SMILESCCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Sc+3]
InChIInChI=1S/3C20H38O2.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h3*11-12H,2-10,13-19H2,1H3,(H,21,22);/q;;;+3/p-3/b3*12-11-;
InChIKeySWCJSOXSQVZEDL-GCNXSBQASA-K
XLogP16.66
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.50
LogP ≤ 516.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
lithium (Z)-octadec-9-enoate
CID 23673654
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
iron(2+);bis((Z)-octadec-11-enoate)
CID 175691867

Frequently Asked Questions

What is the IUPAC name of tris((Z)-icos-9-enoate);scandium(3+)?
The IUPAC name of tris((Z)-icos-9-enoate);scandium(3+) (CID 175691845) is tris((Z)-icos-9-enoate);scandium(3+).
What is the SMILES notation for tris((Z)-icos-9-enoate);scandium(3+)?
The canonical SMILES for tris((Z)-icos-9-enoate);scandium(3+) is CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Sc+3].
What is the InChIKey of tris((Z)-icos-9-enoate);scandium(3+)?
The InChIKey is SWCJSOXSQVZEDL-GCNXSBQASA-K. The full InChI is InChI=1S/3C20H38O2.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;/h3*11-12H,2-10,13-19H2,1H3,(H,21,22);/q;;;+3/p-3/b3*12-11-;.
What are the key properties of tris((Z)-icos-9-enoate);scandium(3+)?
tris((Z)-icos-9-enoate);scandium(3+) has a molecular weight of 973.50 g/mol, XLogP of 16.66, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-icos-9-enoate);scandium(3+) is sourced from PubChem (CID 175691845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).