2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid

C9H12O6 — CID 118938672

IUPAC2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid
SMILESC=C(C)C(=O)OC(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-4-9(7(11)12,8(13)14)15-6(10)5(2)3/h2,4H2,1,3H3,(H,11,12)(H,13,14)
InChIKeyOHHFEYGKELCJLB-UHFFFAOYSA-N
MW216.19 g/mol
LogP0.42
Rot. Bonds5

About 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid

2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid (PubChem CID 118938672) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid
PubChem CID118938672
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid
SMILESC=C(C)C(=O)OC(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O6/c1-4-9(7(11)12,8(13)14)15-6(10)5(2)3/h2,4H2,1,3H3,(H,11,12)(H,13,14)
InChIKeyOHHFEYGKELCJLB-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid?
The IUPAC name of 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid (CID 118938672) is 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid.
What is the SMILES notation for 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid?
The canonical SMILES for 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid is C=C(C)C(=O)OC(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid?
The InChIKey is OHHFEYGKELCJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-4-9(7(11)12,8(13)14)15-6(10)5(2)3/h2,4H2,1,3H3,(H,11,12)(H,13,14).
What are the key properties of 2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid?
2-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic 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-ethyl-2-(2-methylprop-2-enoyloxy)propanedioic acid is sourced from PubChem (CID 118938672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).