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

C10H14O6 — CID 87141743

IUPAC2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid
SMILESC=C(C)C(=O)OC(CC)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O6/c1-4-10(9(14)15,5-7(11)12)16-8(13)6(2)3/h2,4-5H2,1,3H3,(H,11,12)(H,14,15)
InChIKeyBOTNWVVHVRGJIM-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.81
Rot. Bonds6

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

2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid (PubChem CID 87141743) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid
PubChem CID87141743
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid
SMILESC=C(C)C(=O)OC(CC)(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O6/c1-4-10(9(14)15,5-7(11)12)16-8(13)6(2)3/h2,4-5H2,1,3H3,(H,11,12)(H,14,15)
InChIKeyBOTNWVVHVRGJIM-UHFFFAOYSA-N
XLogP0.81
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.81
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-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid?
The IUPAC name of 2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid (CID 87141743) is 2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid.
What is the SMILES notation for 2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid?
The canonical SMILES for 2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid is C=C(C)C(=O)OC(CC)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid?
The InChIKey is BOTNWVVHVRGJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-4-10(9(14)15,5-7(11)12)16-8(13)6(2)3/h2,4-5H2,1,3H3,(H,11,12)(H,14,15).
What are the key properties of 2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid?
2-ethyl-2-(2-methylprop-2-enoyloxy)butanedioic acid has a molecular weight of 230.22 g/mol, XLogP of 0.81, 6 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)butanedioic acid is sourced from PubChem (CID 87141743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).