2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid

C13H16O4 — CID 134924318

IUPAC2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
SMILESCC1=C(C)C(=O)C(C(C)(C)C(=O)O)=C(C)C1=O
InChIInChI=1S/C13H16O4/c1-6-7(2)11(15)9(8(3)10(6)14)13(4,5)12(16)17/h1-5H3,(H,16,17)
InChIKeyOCJQXRMEGBNONO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds2

About 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid

2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid (PubChem CID 134924318) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
PubChem CID134924318
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid
SMILESCC1=C(C)C(=O)C(C(C)(C)C(=O)O)=C(C)C1=O
InChIInChI=1S/C13H16O4/c1-6-7(2)11(15)9(8(3)10(6)14)13(4,5)12(16)17/h1-5H3,(H,16,17)
InChIKeyOCJQXRMEGBNONO-UHFFFAOYSA-N
XLogP1.90
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic 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-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid?
The IUPAC name of 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid (CID 134924318) is 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid is CC1=C(C)C(=O)C(C(C)(C)C(=O)O)=C(C)C1=O.
What is the InChIKey of 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid?
The InChIKey is OCJQXRMEGBNONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-6-7(2)11(15)9(8(3)10(6)14)13(4,5)12(16)17/h1-5H3,(H,16,17).
What are the key properties of 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid?
2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoic acid is sourced from PubChem (CID 134924318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).