2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid

C9H12O6 — CID 87123367

IUPAC2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid
SMILESC=C(C)C(=O)OC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-5(2)7(12)15-9(3,8(13)14)4-6(10)11/h1,4H2,2-3H3,(H,10,11)(H,13,14)
InChIKeyGYUBJJGMOYJLBN-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.42
Rot. Bonds5

About 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid

2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid (PubChem CID 87123367) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid
PubChem CID87123367
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid
SMILESC=C(C)C(=O)OC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-5(2)7(12)15-9(3,8(13)14)4-6(10)11/h1,4H2,2-3H3,(H,10,11)(H,13,14)
InChIKeyGYUBJJGMOYJLBN-UHFFFAOYSA-N
XLogP0.42
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid?
The IUPAC name of 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid (CID 87123367) is 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid.
What is the SMILES notation for 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid?
The canonical SMILES for 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid is C=C(C)C(=O)OC(C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid?
The InChIKey is GYUBJJGMOYJLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(2)7(12)15-9(3,8(13)14)4-6(10)11/h1,4H2,2-3H3,(H,10,11)(H,13,14).
What are the key properties of 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid?
2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid has a molecular weight of 216.19 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-methylprop-2-enoyloxy)butanedioic acid is sourced from PubChem (CID 87123367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).