2-methylidenebutanedioic acid;zirconium

C5H6O4Zr — CID 158245785

IUPAC2-methylidenebutanedioic acid;zirconium
SMILESC=C(CC(=O)O)C(=O)O.[Zr]
InChIInChI=1S/C5H6O4.Zr/c1-3(5(8)9)2-4(6)7;/h1-2H2,(H,6,7)(H,8,9);
InChIKeyGGCFZOVSSBNUFR-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.10
Rot. Bonds3

About 2-methylidenebutanedioic acid;zirconium

2-methylidenebutanedioic acid;zirconium (PubChem CID 158245785) has the molecular formula C5H6O4Zr and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-methylidenebutanedioic acid;zirconium.

Molecular Properties

Compound Name2-methylidenebutanedioic acid;zirconium
PubChem CID158245785
Molecular FormulaC5H6O4Zr
Molecular Weight221.32 g/mol
Exact Mass219.93
IUPAC Name2-methylidenebutanedioic acid;zirconium
SMILESC=C(CC(=O)O)C(=O)O.[Zr]
InChIInChI=1S/C5H6O4.Zr/c1-3(5(8)9)2-4(6)7;/h1-2H2,(H,6,7)(H,8,9);
InChIKeyGGCFZOVSSBNUFR-UHFFFAOYSA-N
XLogP0.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;2-methylidenebutanedioic acid
CID 158038738
potassium;sodium;hydride;2-methylidenebutanedioic acid
CID 174838643
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CID 157377951
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
2-methylidenebutanedioic acid;sulfamic acid
CID 161051365
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326
4-hydroxy-3-methylidenepent-4-enoic acid
CID 89312002
cycloheptylcycloheptane;2-methylidenebutanedioic acid
CID 175019086
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
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CID 159631548

Frequently Asked Questions

What is the IUPAC name of 2-methylidenebutanedioic acid;zirconium?
The IUPAC name of 2-methylidenebutanedioic acid;zirconium (CID 158245785) is 2-methylidenebutanedioic acid;zirconium.
What is the SMILES notation for 2-methylidenebutanedioic acid;zirconium?
The canonical SMILES for 2-methylidenebutanedioic acid;zirconium is C=C(CC(=O)O)C(=O)O.[Zr].
What is the InChIKey of 2-methylidenebutanedioic acid;zirconium?
The InChIKey is GGCFZOVSSBNUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.Zr/c1-3(5(8)9)2-4(6)7;/h1-2H2,(H,6,7)(H,8,9);.
What are the key properties of 2-methylidenebutanedioic acid;zirconium?
2-methylidenebutanedioic acid;zirconium has a molecular weight of 221.32 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebutanedioic acid;zirconium is sourced from PubChem (CID 158245785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).