bis(2,2,3-tributoxybutanedioate);zirconium(4+)

C32H56O14Zr — CID 157401809

IUPACbis(2,2,3-tributoxybutanedioate);zirconium(4+)
SMILESCCCCOC(C(=O)[O-])C(OCCCC)(OCCCC)C(=O)[O-].CCCCOC(C(=O)[O-])C(OCCCC)(OCCCC)C(=O)[O-].[Zr+4]
InChIInChI=1S/2C16H30O7.Zr/c2*1-4-7-10-21-13(14(17)18)16(15(19)20,22-11-8-5-2)23-12-9-6-3;/h2*13H,4-12H2,1-3H3,(H,17,18)(H,19,20);/q;;+4/p-4
InChIKeyBNGIPIPRUAMFFZ-UHFFFAOYSA-J
MW756.01 g/mol
LogP-0.00
Rot. Bonds30

About bis(2,2,3-tributoxybutanedioate);zirconium(4+)

bis(2,2,3-tributoxybutanedioate);zirconium(4+) (PubChem CID 157401809) has the molecular formula C32H56O14Zr and a molecular weight of 756.01 g/mol. Its IUPAC name is bis(2,2,3-tributoxybutanedioate);zirconium(4+).

Molecular Properties

Compound Namebis(2,2,3-tributoxybutanedioate);zirconium(4+)
PubChem CID157401809
Molecular FormulaC32H56O14Zr
Molecular Weight756.01 g/mol
Exact Mass754.27
IUPAC Namebis(2,2,3-tributoxybutanedioate);zirconium(4+)
SMILESCCCCOC(C(=O)[O-])C(OCCCC)(OCCCC)C(=O)[O-].CCCCOC(C(=O)[O-])C(OCCCC)(OCCCC)C(=O)[O-].[Zr+4]
InChIInChI=1S/2C16H30O7.Zr/c2*1-4-7-10-21-13(14(17)18)16(15(19)20,22-11-8-5-2)23-12-9-6-3;/h2*13H,4-12H2,1-3H3,(H,17,18)(H,19,20);/q;;+4/p-4
InChIKeyBNGIPIPRUAMFFZ-UHFFFAOYSA-J
XLogP-0.00
TPSA215.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.01
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 2-butoxypropanoate
CID 141029680
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1,1,3,3-tetrabutoxypropan-2-one
CID 546234
tetrakis(4,4-dibutoxy-2,2-diethyl-3-oxobutanoate);titanium(4+)
CID 172997683
tetrakis(2-butoxy-16-methylheptadecanoate);zirconium(4+)
CID 160561053
potassium 2-(1-butoxyethoxy)propanoate
CID 23687851
2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
2,2-difluoro-2-nonoxyacetate
CID 164747328
butyl 3,3,3-trifluoro-2-hexoxypropanoate
CID 22913455
3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377
butyl 3,3,3-trifluoro-2-propoxypropanoate
CID 22913450
2,2-dibutoxypropan-1-ol
CID 145497919

Frequently Asked Questions

What is the IUPAC name of bis(2,2,3-tributoxybutanedioate);zirconium(4+)?
The IUPAC name of bis(2,2,3-tributoxybutanedioate);zirconium(4+) (CID 157401809) is bis(2,2,3-tributoxybutanedioate);zirconium(4+).
What is the SMILES notation for bis(2,2,3-tributoxybutanedioate);zirconium(4+)?
The canonical SMILES for bis(2,2,3-tributoxybutanedioate);zirconium(4+) is CCCCOC(C(=O)[O-])C(OCCCC)(OCCCC)C(=O)[O-].CCCCOC(C(=O)[O-])C(OCCCC)(OCCCC)C(=O)[O-].[Zr+4].
What is the InChIKey of bis(2,2,3-tributoxybutanedioate);zirconium(4+)?
The InChIKey is BNGIPIPRUAMFFZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H30O7.Zr/c2*1-4-7-10-21-13(14(17)18)16(15(19)20,22-11-8-5-2)23-12-9-6-3;/h2*13H,4-12H2,1-3H3,(H,17,18)(H,19,20);/q;;+4/p-4.
What are the key properties of bis(2,2,3-tributoxybutanedioate);zirconium(4+)?
bis(2,2,3-tributoxybutanedioate);zirconium(4+) has a molecular weight of 756.01 g/mol, XLogP of -0.00, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,3-tributoxybutanedioate);zirconium(4+) is sourced from PubChem (CID 157401809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).