methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)

C22H36O7Zr — CID 175530971

IUPACmethanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)
SMILESC=C(C)C(=O)OCC[CH2-].C=C(C)C(=O)OCC[CH2-].C=C(C)C(=O)OCC[CH2-].C[O-].[Zr+4]
InChIInChI=1S/3C7H11O2.CH3O.Zr/c3*1-4-5-9-7(8)6(2)3;1-2;/h3*1-2,4-5H2,3H3;1H3;/q4*-1;+4
InChIKeyMRKGIRJLHXPEBA-UHFFFAOYSA-N
MW503.75 g/mol
LogP2.96
Rot. Bonds9

About methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)

methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+) (PubChem CID 175530971) has the molecular formula C22H36O7Zr and a molecular weight of 503.75 g/mol. Its IUPAC name is methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+).

Molecular Properties

Compound Namemethanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)
PubChem CID175530971
Molecular FormulaC22H36O7Zr
Molecular Weight503.75 g/mol
Exact Mass502.15
IUPAC Namemethanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)
SMILESC=C(C)C(=O)OCC[CH2-].C=C(C)C(=O)OCC[CH2-].C=C(C)C(=O)OCC[CH2-].C[O-].[Zr+4]
InChIInChI=1S/3C7H11O2.CH3O.Zr/c3*1-4-5-9-7(8)6(2)3;1-2;/h3*1-2,4-5H2,3H3;1H3;/q4*-1;+4
InChIKeyMRKGIRJLHXPEBA-UHFFFAOYSA-N
XLogP2.96
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.75
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium propyl 2-methylprop-2-enoate
CID 140760995
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
magnesium bis(ethyl 2-methylprop-2-enoate)
CID 174920026

Frequently Asked Questions

What is the IUPAC name of methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)?
The IUPAC name of methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+) (CID 175530971) is methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+).
What is the SMILES notation for methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)?
The canonical SMILES for methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+) is C=C(C)C(=O)OCC[CH2-].C=C(C)C(=O)OCC[CH2-].C=C(C)C(=O)OCC[CH2-].C[O-].[Zr+4].
What is the InChIKey of methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)?
The InChIKey is MRKGIRJLHXPEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H11O2.CH3O.Zr/c3*1-4-5-9-7(8)6(2)3;1-2;/h3*1-2,4-5H2,3H3;1H3;/q4*-1;+4.
What are the key properties of methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+)?
methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+) has a molecular weight of 503.75 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanolate;tris(propyl 2-methylprop-2-enoate);zirconium(4+) is sourced from PubChem (CID 175530971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).