cerium;tris((Z)-octadec-11-enoic acid)

C54H102CeO6 — CID 155704301

IUPACcerium;tris((Z)-octadec-11-enoic acid)
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCCCC(=O)O.[Ce]
InChIInChI=1S/3C18H34O2.Ce/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*7-8H,2-6,9-17H2,1H3,(H,19,20);/b3*8-7-;
InChIKeyLIXNLBTUXGUOLL-LWTKGLMZSA-N
MW987.52 g/mol
LogP18.33
Rot. Bonds45

About cerium;tris((Z)-octadec-11-enoic acid)

cerium;tris((Z)-octadec-11-enoic acid) (PubChem CID 155704301) has the molecular formula C54H102CeO6 and a molecular weight of 987.52 g/mol. Its IUPAC name is cerium;tris((Z)-octadec-11-enoic acid).

Molecular Properties

Compound Namecerium;tris((Z)-octadec-11-enoic acid)
PubChem CID155704301
Molecular FormulaC54H102CeO6
Molecular Weight987.52 g/mol
Exact Mass986.67
IUPAC Namecerium;tris((Z)-octadec-11-enoic acid)
SMILESCCCCCC/C=C\CCCCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCCCC(=O)O.[Ce]
InChIInChI=1S/3C18H34O2.Ce/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*7-8H,2-6,9-17H2,1H3,(H,19,20);/b3*8-7-;
InChIKeyLIXNLBTUXGUOLL-LWTKGLMZSA-N
XLogP18.33
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.52
LogP ≤ 518.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of cerium;tris((Z)-octadec-11-enoic acid)?
The IUPAC name of cerium;tris((Z)-octadec-11-enoic acid) (CID 155704301) is cerium;tris((Z)-octadec-11-enoic acid).
What is the SMILES notation for cerium;tris((Z)-octadec-11-enoic acid)?
The canonical SMILES for cerium;tris((Z)-octadec-11-enoic acid) is CCCCCC/C=C\CCCCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCCCC(=O)O.[Ce].
What is the InChIKey of cerium;tris((Z)-octadec-11-enoic acid)?
The InChIKey is LIXNLBTUXGUOLL-LWTKGLMZSA-N. The full InChI is InChI=1S/3C18H34O2.Ce/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*7-8H,2-6,9-17H2,1H3,(H,19,20);/b3*8-7-;.
What are the key properties of cerium;tris((Z)-octadec-11-enoic acid)?
cerium;tris((Z)-octadec-11-enoic acid) has a molecular weight of 987.52 g/mol, XLogP of 18.33, 45 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cerium;tris((Z)-octadec-11-enoic acid) is sourced from PubChem (CID 155704301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).