2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid

C11H16O6 — CID 58764882

IUPAC2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
SMILESCOC(=O)C(C)C=CC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O6/c1-7(9(14)17-3)4-5-11(2,10(15)16)6-8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyDUQITACYOMLTSD-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.92
Rot. Bonds6

About 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid

2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid (PubChem CID 58764882) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
PubChem CID58764882
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid
SMILESCOC(=O)C(C)C=CC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C11H16O6/c1-7(9(14)17-3)4-5-11(2,10(15)16)6-8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)(H,15,16)
InChIKeyDUQITACYOMLTSD-UHFFFAOYSA-N
XLogP0.92
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid?
The IUPAC name of 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid (CID 58764882) is 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid.
What is the SMILES notation for 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid?
The canonical SMILES for 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid is COC(=O)C(C)C=CC(C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid?
The InChIKey is DUQITACYOMLTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-7(9(14)17-3)4-5-11(2,10(15)16)6-8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)(H,15,16).
What are the key properties of 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid?
2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid has a molecular weight of 244.24 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methyl-4-oxobut-1-enyl)-2-methylbutanedioic acid is sourced from PubChem (CID 58764882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).