2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)

C24H36O9Zr — CID 91998032

IUPAC2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=CCOCC(CC)(C[O-])COCC=C.[Zr+4]
InChIInChI=1S/C12H21O3.3C4H6O2.Zr/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;3*1-3(2)4(5)6;/h4-5H,1-2,6-11H2,3H3;3*1H2,2H3,(H,5,6);/q-1;;;;+4/p-3
InChIKeyVQQBEJDYGYCJRV-UHFFFAOYSA-K
MW559.77 g/mol
LogP-0.92
Rot. Bonds13

About 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)

2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+) (PubChem CID 91998032) has the molecular formula C24H36O9Zr and a molecular weight of 559.77 g/mol. Its IUPAC name is 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+).

Molecular Properties

Compound Name2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)
PubChem CID91998032
Molecular FormulaC24H36O9Zr
Molecular Weight559.77 g/mol
Exact Mass558.14
IUPAC Name2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)
SMILESC=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=CCOCC(CC)(C[O-])COCC=C.[Zr+4]
InChIInChI=1S/C12H21O3.3C4H6O2.Zr/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;3*1-3(2)4(5)6;/h4-5H,1-2,6-11H2,3H3;3*1H2,2H3,(H,5,6);/q-1;;;;+4/p-3
InChIKeyVQQBEJDYGYCJRV-UHFFFAOYSA-K
XLogP-0.92
TPSA161.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.77
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)?
The IUPAC name of 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+) (CID 91998032) is 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+).
What is the SMILES notation for 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)?
The canonical SMILES for 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+) is C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=C(C)C(=O)[O-].C=CCOCC(CC)(C[O-])COCC=C.[Zr+4].
What is the InChIKey of 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)?
The InChIKey is VQQBEJDYGYCJRV-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H21O3.3C4H6O2.Zr/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2;3*1-3(2)4(5)6;/h4-5H,1-2,6-11H2,3H3;3*1H2,2H3,(H,5,6);/q-1;;;;+4/p-3.
What are the key properties of 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+)?
2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+) has a molecular weight of 559.77 g/mol, XLogP of -0.92, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(prop-2-enoxymethyl)butan-1-olate;tris(2-methylprop-2-enoate);zirconium(4+) is sourced from PubChem (CID 91998032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).