2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid

C8H12O4 — CID 88515591

IUPAC2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid
SMILESC=C(C)COC(=O)C(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)4-12-8(11)6(3)7(9)10/h6H,1,4H2,2-3H3,(H,9,10)
InChIKeyDVTSZMCSGQINEQ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.83
Rot. Bonds4

About 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid

2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid (PubChem CID 88515591) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid
PubChem CID88515591
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid
SMILESC=C(C)COC(=O)C(C)C(=O)O
InChIInChI=1S/C8H12O4/c1-5(2)4-12-8(11)6(3)7(9)10/h6H,1,4H2,2-3H3,(H,9,10)
InChIKeyDVTSZMCSGQINEQ-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid (CID 88515591) is 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid is C=C(C)COC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid?
The InChIKey is DVTSZMCSGQINEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)4-12-8(11)6(3)7(9)10/h6H,1,4H2,2-3H3,(H,9,10).
What are the key properties of 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid?
2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid has a molecular weight of 172.18 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylprop-2-enoxy)-3-oxopropanoic acid is sourced from PubChem (CID 88515591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).