bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)

C26H44O16Zr — CID 22719185

IUPACbis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
SMILESCC(C)[O-].CC(C)[O-].CCOC(=O)CC(O)(CC(=O)[O-])C(=O)OCC.CCOC(=O)CC(O)(CC(=O)[O-])C(=O)OCC.[Zr+4]
InChIInChI=1S/2C10H16O7.2C3H7O.Zr/c2*1-3-16-8(13)6-10(15,5-7(11)12)9(14)17-4-2;2*1-3(2)4;/h2*15H,3-6H2,1-2H3,(H,11,12);2*3H,1-2H3;/q;;2*-1;+4/p-2
InChIKeySDCFOTIKMDRJEZ-UHFFFAOYSA-L
MW703.85 g/mol
LogP-3.74
Rot. Bonds14

About bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)

bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+) (PubChem CID 22719185) has the molecular formula C26H44O16Zr and a molecular weight of 703.85 g/mol. Its IUPAC name is bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+).

Molecular Properties

Compound Namebis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
PubChem CID22719185
Molecular FormulaC26H44O16Zr
Molecular Weight703.85 g/mol
Exact Mass702.17
IUPAC Namebis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
SMILESCC(C)[O-].CC(C)[O-].CCOC(=O)CC(O)(CC(=O)[O-])C(=O)OCC.CCOC(=O)CC(O)(CC(=O)[O-])C(=O)OCC.[Zr+4]
InChIInChI=1S/2C10H16O7.2C3H7O.Zr/c2*1-3-16-8(13)6-10(15,5-7(11)12)9(14)17-4-2;2*1-3(2)4;/h2*15H,3-6H2,1-2H3,(H,11,12);2*3H,1-2H3;/q;;2*-1;+4/p-2
InChIKeySDCFOTIKMDRJEZ-UHFFFAOYSA-L
XLogP-3.74
TPSA272.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 5-3.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
propan-2-one;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 21254515
ethenol;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174945100
propane-1,2,3-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 129217962
calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate
CID 156625244
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
diethyl (2R)-2-hydroxy-2-methylbutanedioate
CID 12732542
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 87444139
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280

Frequently Asked Questions

What is the IUPAC name of bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)?
The IUPAC name of bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+) (CID 22719185) is bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+).
What is the SMILES notation for bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)?
The canonical SMILES for bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+) is CC(C)[O-].CC(C)[O-].CCOC(=O)CC(O)(CC(=O)[O-])C(=O)OCC.CCOC(=O)CC(O)(CC(=O)[O-])C(=O)OCC.[Zr+4].
What is the InChIKey of bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)?
The InChIKey is SDCFOTIKMDRJEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16O7.2C3H7O.Zr/c2*1-3-16-8(13)6-10(15,5-7(11)12)9(14)17-4-2;2*1-3(2)4;/h2*15H,3-6H2,1-2H3,(H,11,12);2*3H,1-2H3;/q;;2*-1;+4/p-2.
What are the key properties of bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)?
bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+) has a molecular weight of 703.85 g/mol, XLogP of -3.74, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+) is sourced from PubChem (CID 22719185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).