2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)

C19H34O8Zr — CID 22447813

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].CCC[O-].CCC[O-].CCC[O-].[Zr+4]
InChIInChI=1S/C10H14O5.3C3H7O.Zr/c1-6(2)10(14)15-5-4-8(7(3)11)9(12)13;3*1-2-3-4;/h8H,1,4-5H2,2-3H3,(H,12,13);3*2-3H2,1H3;/q;3*-1;+4/p-1
InChIKeyKTQSLORVSNGKRL-UHFFFAOYSA-M
MW481.70 g/mol
LogP-1.28
Rot. Bonds9

About 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)

2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+) (PubChem CID 22447813) has the molecular formula C19H34O8Zr and a molecular weight of 481.70 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+).

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)
PubChem CID22447813
Molecular FormulaC19H34O8Zr
Molecular Weight481.70 g/mol
Exact Mass480.13
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)
SMILESC=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].CCC[O-].CCC[O-].CCC[O-].[Zr+4]
InChIInChI=1S/C10H14O5.3C3H7O.Zr/c1-6(2)10(14)15-5-4-8(7(3)11)9(12)13;3*1-2-3-4;/h8H,1,4-5H2,2-3H3,(H,12,13);3*2-3H2,1H3;/q;3*-1;+4/p-1
InChIKeyKTQSLORVSNGKRL-UHFFFAOYSA-M
XLogP-1.28
TPSA152.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.70
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+) (CID 22447813) is 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+).
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+) is C=C(C)C(=O)OCCC(C(C)=O)C(=O)[O-].CCC[O-].CCC[O-].CCC[O-].[Zr+4].
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)?
The InChIKey is KTQSLORVSNGKRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14O5.3C3H7O.Zr/c1-6(2)10(14)15-5-4-8(7(3)11)9(12)13;3*1-2-3-4;/h8H,1,4-5H2,2-3H3,(H,12,13);3*2-3H2,1H3;/q;3*-1;+4/p-1.
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+)?
2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+) has a molecular weight of 481.70 g/mol, XLogP of -1.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethyl]-3-oxobutanoate;tris(propan-1-olate);zirconium(4+) is sourced from PubChem (CID 22447813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).