zinc bis(3,5,5-trimethylhexanoate)

C18H34O4Zn — CID 20846402

IUPACzinc bis(3,5,5-trimethylhexanoate)
SMILESCC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Zn+2]
InChIInChI=1S/2C9H18O2.Zn/c2*1-7(5-8(10)11)6-9(2,3)4;/h2*7H,5-6H2,1-4H3,(H,10,11);/q;;+2/p-2
InChIKeyWNBIEHBTBOSHDF-UHFFFAOYSA-L
MW379.86 g/mol
LogP2.39
Rot. Bonds6

About zinc bis(3,5,5-trimethylhexanoate)

zinc bis(3,5,5-trimethylhexanoate) (PubChem CID 20846402) has the molecular formula C18H34O4Zn and a molecular weight of 379.86 g/mol. Its IUPAC name is zinc bis(3,5,5-trimethylhexanoate).

Molecular Properties

Compound Namezinc bis(3,5,5-trimethylhexanoate)
PubChem CID20846402
Molecular FormulaC18H34O4Zn
Molecular Weight379.86 g/mol
Exact Mass378.17
IUPAC Namezinc bis(3,5,5-trimethylhexanoate)
SMILESCC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Zn+2]
InChIInChI=1S/2C9H18O2.Zn/c2*1-7(5-8(10)11)6-9(2,3)4;/h2*7H,5-6H2,1-4H3,(H,10,11);/q;;+2/p-2
InChIKeyWNBIEHBTBOSHDF-UHFFFAOYSA-L
XLogP2.39
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iron(2+);iron(3+);pentakis(3,5,5-trimethylhexanoate)
CID 90474779
CID 5484103
CID 5484103
3,5,5-trimethylhexanoic acid;zirconium
CID 174506676
manganese;3,5,5-trimethylhexanoic acid
CID 170844741
(3R)-3,5,5-trimethylhexanoyl chloride
CID 7171810
[(3R)-3,5,5-trimethylhexanoyl] (3S)-3,5,5-trimethylhexaneperoxoate
CID 98080102
2-(3,5,5-trimethylhexanoyloxy)ethyl 3,5,5-trimethylhexanoate
CID 91728705
3,5,5-trimethylhexanehydrazide
CID 142619235
sodium (3S)-4-hydroxy-3-methylbutanoate
CID 174528120
ethane;2,2,4,6,6-pentamethylheptane
CID 142211592
2-methoxyethyl 3,5,5-trimethylhexanoate
CID 91693891
[2-hydroxy-3-[(3R)-3,5,5-trimethylhexanoyl]oxypropyl] (3R)-3,5,5-trimethylhexanoate
CID 93484834

Frequently Asked Questions

What is the IUPAC name of zinc bis(3,5,5-trimethylhexanoate)?
The IUPAC name of zinc bis(3,5,5-trimethylhexanoate) (CID 20846402) is zinc bis(3,5,5-trimethylhexanoate).
What is the SMILES notation for zinc bis(3,5,5-trimethylhexanoate)?
The canonical SMILES for zinc bis(3,5,5-trimethylhexanoate) is CC(CC(=O)[O-])CC(C)(C)C.CC(CC(=O)[O-])CC(C)(C)C.[Zn+2].
What is the InChIKey of zinc bis(3,5,5-trimethylhexanoate)?
The InChIKey is WNBIEHBTBOSHDF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H18O2.Zn/c2*1-7(5-8(10)11)6-9(2,3)4;/h2*7H,5-6H2,1-4H3,(H,10,11);/q;;+2/p-2.
What are the key properties of zinc bis(3,5,5-trimethylhexanoate)?
zinc bis(3,5,5-trimethylhexanoate) has a molecular weight of 379.86 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(3,5,5-trimethylhexanoate) is sourced from PubChem (CID 20846402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).