erbium(3+);tris(octadec-9-enoate)

C54H99ErO6 — CID 173065524

IUPACerbium(3+);tris(octadec-9-enoate)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Er+3]
InChIInChI=1S/3C18H34O2.Er/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3
InChIKeyKICRHRYQWXUSIE-UHFFFAOYSA-K
MW1011.64 g/mol
LogP14.32
Rot. Bonds45

About erbium(3+);tris(octadec-9-enoate)

erbium(3+);tris(octadec-9-enoate) (PubChem CID 173065524) has the molecular formula C54H99ErO6 and a molecular weight of 1011.64 g/mol. Its IUPAC name is erbium(3+);tris(octadec-9-enoate).

Molecular Properties

Compound Nameerbium(3+);tris(octadec-9-enoate)
PubChem CID173065524
Molecular FormulaC54H99ErO6
Molecular Weight1011.64 g/mol
Exact Mass1009.67
IUPAC Nameerbium(3+);tris(octadec-9-enoate)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Er+3]
InChIInChI=1S/3C18H34O2.Er/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3
InChIKeyKICRHRYQWXUSIE-UHFFFAOYSA-K
XLogP14.32
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.64
LogP ≤ 514.32
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

erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
(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
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848

Frequently Asked Questions

What is the IUPAC name of erbium(3+);tris(octadec-9-enoate)?
The IUPAC name of erbium(3+);tris(octadec-9-enoate) (CID 173065524) is erbium(3+);tris(octadec-9-enoate).
What is the SMILES notation for erbium(3+);tris(octadec-9-enoate)?
The canonical SMILES for erbium(3+);tris(octadec-9-enoate) is CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Er+3].
What is the InChIKey of erbium(3+);tris(octadec-9-enoate)?
The InChIKey is KICRHRYQWXUSIE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H34O2.Er/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3.
What are the key properties of erbium(3+);tris(octadec-9-enoate)?
erbium(3+);tris(octadec-9-enoate) has a molecular weight of 1011.64 g/mol, XLogP of 14.32, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for erbium(3+);tris(octadec-9-enoate) is sourced from PubChem (CID 173065524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).