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

C54H99O6Tm — CID 173065522

IUPACtris(octadec-9-enoate);thulium(3+)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Tm+3]
InChIInChI=1S/3C18H34O2.Tm/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
InChIKeySRUALVJGAHYHAL-UHFFFAOYSA-K
MW1013.31 g/mol
LogP14.32
Rot. Bonds45

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

tris(octadec-9-enoate);thulium(3+) (PubChem CID 173065522) has the molecular formula C54H99O6Tm and a molecular weight of 1013.31 g/mol. Its IUPAC name is tris(octadec-9-enoate);thulium(3+).

Molecular Properties

Compound Nametris(octadec-9-enoate);thulium(3+)
PubChem CID173065522
Molecular FormulaC54H99O6Tm
Molecular Weight1013.31 g/mol
Exact Mass1012.68
IUPAC Nametris(octadec-9-enoate);thulium(3+)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Tm+3]
InChIInChI=1S/3C18H34O2.Tm/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
InChIKeySRUALVJGAHYHAL-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 ≤ 5001013.31
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

(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
lithium (Z)-octadec-9-enoate
CID 23673654
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
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
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
iron(2+);bis((Z)-octadec-11-enoate)
CID 175691867

Frequently Asked Questions

What is the IUPAC name of tris(octadec-9-enoate);thulium(3+)?
The IUPAC name of tris(octadec-9-enoate);thulium(3+) (CID 173065522) is tris(octadec-9-enoate);thulium(3+).
What is the SMILES notation for tris(octadec-9-enoate);thulium(3+)?
The canonical SMILES for tris(octadec-9-enoate);thulium(3+) is CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].[Tm+3].
What is the InChIKey of tris(octadec-9-enoate);thulium(3+)?
The InChIKey is SRUALVJGAHYHAL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H34O2.Tm/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 tris(octadec-9-enoate);thulium(3+)?
tris(octadec-9-enoate);thulium(3+) has a molecular weight of 1013.31 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 tris(octadec-9-enoate);thulium(3+) is sourced from PubChem (CID 173065522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).