bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate

C16H34O7Zr2 — CID 170851624

IUPACbis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate
SMILESCCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].O.O.[O-2].[Zr+2].[Zr+2]
InChIInChI=1S/2C8H16O2.2H2O.O.2Zr/c2*1-3-5-6-7(4-2)8(9)10;;;;;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1H2;;;/q;;;;-2;2*+2/p-2
InChIKeyDBNRYUNVAYVZSN-UHFFFAOYSA-L
MW520.89 g/mol
LogP0.13
Rot. Bonds10

About bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate

bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate (PubChem CID 170851624) has the molecular formula C16H34O7Zr2 and a molecular weight of 520.89 g/mol. Its IUPAC name is bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate.

Molecular Properties

Compound Namebis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate
PubChem CID170851624
Molecular FormulaC16H34O7Zr2
Molecular Weight520.89 g/mol
Exact Mass518.04
IUPAC Namebis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate
SMILESCCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].O.O.[O-2].[Zr+2].[Zr+2]
InChIInChI=1S/2C8H16O2.2H2O.O.2Zr/c2*1-3-5-6-7(4-2)8(9)10;;;;;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1H2;;;/q;;;;-2;2*+2/p-2
InChIKeyDBNRYUNVAYVZSN-UHFFFAOYSA-L
XLogP0.13
TPSA171.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.89
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate?
The IUPAC name of bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate (CID 170851624) is bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate.
What is the SMILES notation for bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate?
The canonical SMILES for bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate is CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].O.O.[O-2].[Zr+2].[Zr+2].
What is the InChIKey of bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate?
The InChIKey is DBNRYUNVAYVZSN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H16O2.2H2O.O.2Zr/c2*1-3-5-6-7(4-2)8(9)10;;;;;/h2*7H,3-6H2,1-2H3,(H,9,10);2*1H2;;;/q;;;;-2;2*+2/p-2.
What are the key properties of bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate?
bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate has a molecular weight of 520.89 g/mol, XLogP of 0.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate is sourced from PubChem (CID 170851624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).