hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)

C7H6O9Zr — CID 173080387

IUPAChydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)
SMILESC=CC(=O)O[C-]=O.O=[C-]O.O=[C-]O.O=[C-]O.[Zr+4]
InChIInChI=1S/C4H3O3.3CHO2.Zr/c1-2-4(6)7-3-5;3*2-1-3;/h2H,1H2;3*(H,2,3);/q4*-1;+4
InChIKeyQEPNPUQIPWIZTC-UHFFFAOYSA-N
MW325.34 g/mol
LogP-1.38
Rot. Bonds2

About hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)

hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+) (PubChem CID 173080387) has the molecular formula C7H6O9Zr and a molecular weight of 325.34 g/mol. Its IUPAC name is hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+).

Molecular Properties

Compound Namehydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)
PubChem CID173080387
Molecular FormulaC7H6O9Zr
Molecular Weight325.34 g/mol
Exact Mass323.91
IUPAC Namehydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)
SMILESC=CC(=O)O[C-]=O.O=[C-]O.O=[C-]O.O=[C-]O.[Zr+4]
InChIInChI=1S/C4H3O3.3CHO2.Zr/c1-2-4(6)7-3-5;3*2-1-3;/h2H,1H2;3*(H,2,3);/q4*-1;+4
InChIKeyQEPNPUQIPWIZTC-UHFFFAOYSA-N
XLogP-1.38
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

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Frequently Asked Questions

What is the IUPAC name of hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)?
The IUPAC name of hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+) (CID 173080387) is hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+).
What is the SMILES notation for hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)?
The canonical SMILES for hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+) is C=CC(=O)O[C-]=O.O=[C-]O.O=[C-]O.O=[C-]O.[Zr+4].
What is the InChIKey of hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)?
The InChIKey is QEPNPUQIPWIZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3O3.3CHO2.Zr/c1-2-4(6)7-3-5;3*2-1-3;/h2H,1H2;3*(H,2,3);/q4*-1;+4.
What are the key properties of hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+)?
hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+) has a molecular weight of 325.34 g/mol, XLogP of -1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethanone;oxomethyl prop-2-enoate;zirconium(4+) is sourced from PubChem (CID 173080387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).