lanthanum(3+);tris((Z)-tetradec-9-enoate)

C42H75LaO6 — CID 158310142

IUPAClanthanum(3+);tris((Z)-tetradec-9-enoate)
SMILESCCCC/C=C\CCCCCCCC(=O)[O-].CCCC/C=C\CCCCCCCC(=O)[O-].CCCC/C=C\CCCCCCCC(=O)[O-].[La+3]
InChIInChI=1S/3C14H26O2.La/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*5-6H,2-4,7-13H2,1H3,(H,15,16);/q;;;+3/p-3/b3*6-5-;
InChIKeyGNOTUJXQVBXIBV-YFTRRBBBSA-K
MW814.96 g/mol
LogP9.64
Rot. Bonds33

About lanthanum(3+);tris((Z)-tetradec-9-enoate)

lanthanum(3+);tris((Z)-tetradec-9-enoate) (PubChem CID 158310142) has the molecular formula C42H75LaO6 and a molecular weight of 814.96 g/mol. Its IUPAC name is lanthanum(3+);tris((Z)-tetradec-9-enoate).

Molecular Properties

Compound Namelanthanum(3+);tris((Z)-tetradec-9-enoate)
PubChem CID158310142
Molecular FormulaC42H75LaO6
Molecular Weight814.96 g/mol
Exact Mass814.46
IUPAC Namelanthanum(3+);tris((Z)-tetradec-9-enoate)
SMILESCCCC/C=C\CCCCCCCC(=O)[O-].CCCC/C=C\CCCCCCCC(=O)[O-].CCCC/C=C\CCCCCCCC(=O)[O-].[La+3]
InChIInChI=1S/3C14H26O2.La/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*5-6H,2-4,7-13H2,1H3,(H,15,16);/q;;;+3/p-3/b3*6-5-;
InChIKeyGNOTUJXQVBXIBV-YFTRRBBBSA-K
XLogP9.64
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.96
LogP ≤ 59.64
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

(Z)-tetradec-9-enoate
CID 5461014
(E)-octadec-13-enoate
CID 19042742
icosa-5,15-dienoate
CID 57350570
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(5E,15Z)-icosa-5,15-dienoate
CID 154825312
lithium (Z)-octadec-9-enoate
CID 23673654
tris(octadec-9-enoate);thulium(3+)
CID 173065522
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

Frequently Asked Questions

What is the IUPAC name of lanthanum(3+);tris((Z)-tetradec-9-enoate)?
The IUPAC name of lanthanum(3+);tris((Z)-tetradec-9-enoate) (CID 158310142) is lanthanum(3+);tris((Z)-tetradec-9-enoate).
What is the SMILES notation for lanthanum(3+);tris((Z)-tetradec-9-enoate)?
The canonical SMILES for lanthanum(3+);tris((Z)-tetradec-9-enoate) is CCCC/C=C\CCCCCCCC(=O)[O-].CCCC/C=C\CCCCCCCC(=O)[O-].CCCC/C=C\CCCCCCCC(=O)[O-].[La+3].
What is the InChIKey of lanthanum(3+);tris((Z)-tetradec-9-enoate)?
The InChIKey is GNOTUJXQVBXIBV-YFTRRBBBSA-K. The full InChI is InChI=1S/3C14H26O2.La/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*5-6H,2-4,7-13H2,1H3,(H,15,16);/q;;;+3/p-3/b3*6-5-;.
What are the key properties of lanthanum(3+);tris((Z)-tetradec-9-enoate)?
lanthanum(3+);tris((Z)-tetradec-9-enoate) has a molecular weight of 814.96 g/mol, XLogP of 9.64, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum(3+);tris((Z)-tetradec-9-enoate) is sourced from PubChem (CID 158310142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).