aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc

C54H99AlO9Zn — CID 173148136

IUPACaluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Al+3].[Zn]
InChIInChI=1S/3C18H34O3.Al.Zn/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;/q;;;+3;/p-3/b3*12-9-;;/t3*17-;;/m111../s1
InChIKeyJRYHZCQPENBUIQ-HXHUQRELSA-K
MW984.75 g/mol
LogP10.85
Rot. Bonds45

About aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc

aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc (PubChem CID 173148136) has the molecular formula C54H99AlO9Zn and a molecular weight of 984.75 g/mol. Its IUPAC name is aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc.

Molecular Properties

Compound Namealuminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
PubChem CID173148136
Molecular FormulaC54H99AlO9Zn
Molecular Weight984.75 g/mol
Exact Mass982.64
IUPAC Namealuminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Al+3].[Zn]
InChIInChI=1S/3C18H34O3.Al.Zn/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;/q;;;+3;/p-3/b3*12-9-;;/t3*17-;;/m111../s1
InChIKeyJRYHZCQPENBUIQ-HXHUQRELSA-K
XLogP10.85
TPSA181.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.75
LogP ≤ 510.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CID 139794810
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
potassium;(Z,12R)-12-hydroxyoctadec-9-enoate;hydrochloride
CID 140621012
copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid
CID 173324209
(Z,12R)-12-hydroxy-N-[(Z,12R)-12-hydroxyoctadec-9-enoyl]octadec-9-enamide
CID 87119921
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
CID 175884069
CID 175884069
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303

Frequently Asked Questions

What is the IUPAC name of aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc?
The IUPAC name of aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc (CID 173148136) is aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc.
What is the SMILES notation for aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc?
The canonical SMILES for aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Al+3].[Zn].
What is the InChIKey of aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc?
The InChIKey is JRYHZCQPENBUIQ-HXHUQRELSA-K. The full InChI is InChI=1S/3C18H34O3.Al.Zn/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;/q;;;+3;/p-3/b3*12-9-;;/t3*17-;;/m111../s1.
What are the key properties of aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc?
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc has a molecular weight of 984.75 g/mol, XLogP of 10.85, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc is sourced from PubChem (CID 173148136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).