azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum

C18H34LaNO3Ti — CID 174971936

IUPACazanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.N#[Ti].[La]
InChIInChI=1S/C18H34O3.La.N.Ti/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;;/b12-9-;;;/t17-;;;/m1.../s1
InChIKeyUJUSQJJGIBKSJW-IYCCMTEQSA-N
MW499.25 g/mol
LogP5.09
Rot. Bonds15

About azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum

azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum (PubChem CID 174971936) has the molecular formula C18H34LaNO3Ti and a molecular weight of 499.25 g/mol. Its IUPAC name is azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum.

Molecular Properties

Compound Nameazanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum
PubChem CID174971936
Molecular FormulaC18H34LaNO3Ti
Molecular Weight499.25 g/mol
Exact Mass499.11
IUPAC Nameazanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.N#[Ti].[La]
InChIInChI=1S/C18H34O3.La.N.Ti/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;;/b12-9-;;;/t17-;;;/m1.../s1
InChIKeyUJUSQJJGIBKSJW-IYCCMTEQSA-N
XLogP5.09
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.25
LogP ≤ 55.09
H-Bond Donors ≤ 52
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

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
CID 175884069
CID 175884069
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174

Frequently Asked Questions

What is the IUPAC name of azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum?
The IUPAC name of azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum (CID 174971936) is azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum.
What is the SMILES notation for azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum?
The canonical SMILES for azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.N#[Ti].[La].
What is the InChIKey of azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum?
The InChIKey is UJUSQJJGIBKSJW-IYCCMTEQSA-N. The full InChI is InChI=1S/C18H34O3.La.N.Ti/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;;/b12-9-;;;/t17-;;;/m1.../s1.
What are the key properties of azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum?
azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum has a molecular weight of 499.25 g/mol, XLogP of 5.09, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum is sourced from PubChem (CID 174971936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).