2-methyl-3-methylidenebutanedioic acid;zirconium

C6H8O4Zr — CID 87439883

IUPAC2-methyl-3-methylidenebutanedioic acid;zirconium
SMILESC=C(C(=O)O)C(C)C(=O)O.[Zr]
InChIInChI=1S/C6H8O4.Zr/c1-3(5(7)8)4(2)6(9)10;/h4H,1H2,2H3,(H,7,8)(H,9,10);
InChIKeyRMMAEOJUUNRTJW-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.35
Rot. Bonds3

About 2-methyl-3-methylidenebutanedioic acid;zirconium

2-methyl-3-methylidenebutanedioic acid;zirconium (PubChem CID 87439883) has the molecular formula C6H8O4Zr and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-methyl-3-methylidenebutanedioic acid;zirconium.

Molecular Properties

Compound Name2-methyl-3-methylidenebutanedioic acid;zirconium
PubChem CID87439883
Molecular FormulaC6H8O4Zr
Molecular Weight235.35 g/mol
Exact Mass233.95
IUPAC Name2-methyl-3-methylidenebutanedioic acid;zirconium
SMILESC=C(C(=O)O)C(C)C(=O)O.[Zr]
InChIInChI=1S/C6H8O4.Zr/c1-3(5(7)8)4(2)6(9)10;/h4H,1H2,2H3,(H,7,8)(H,9,10);
InChIKeyRMMAEOJUUNRTJW-UHFFFAOYSA-N
XLogP0.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.35
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

3-methyl-2-methylidene-4-oxopentanedioic acid
CID 87224765
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
3-amino-2-methylidenepentanoic acid
CID 23312012
2-methyl-3-methylidenehepta-4,6-dienoic acid
CID 123881666
3-hydroxy-2-methylidenebutanoic acid;phosphoric acid
CID 87204534
4-(3-carboxybut-3-enoyloxy)-3-methyl-2-methylidene-4-oxobutanoic acid
CID 175319500
3-(diethylamino)-2-methylidenebutanoic acid
CID 87069221
3,5-dihydroxy-2-methylidenehexanoic acid
CID 57105026
(2S)-2-(5-hydroxyhexyl)-3-methylidenebutanedioic acid
CID 177400028
bis(2-hydroxypropanoic acid);titanium
CID 173417954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylidenebutanedioic acid;zirconium?
The IUPAC name of 2-methyl-3-methylidenebutanedioic acid;zirconium (CID 87439883) is 2-methyl-3-methylidenebutanedioic acid;zirconium.
What is the SMILES notation for 2-methyl-3-methylidenebutanedioic acid;zirconium?
The canonical SMILES for 2-methyl-3-methylidenebutanedioic acid;zirconium is C=C(C(=O)O)C(C)C(=O)O.[Zr].
What is the InChIKey of 2-methyl-3-methylidenebutanedioic acid;zirconium?
The InChIKey is RMMAEOJUUNRTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.Zr/c1-3(5(7)8)4(2)6(9)10;/h4H,1H2,2H3,(H,7,8)(H,9,10);.
What are the key properties of 2-methyl-3-methylidenebutanedioic acid;zirconium?
2-methyl-3-methylidenebutanedioic acid;zirconium has a molecular weight of 235.35 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylidenebutanedioic acid;zirconium is sourced from PubChem (CID 87439883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).