1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C11H14O5 — CID 86736056

IUPAC1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1(C(=O)O)C(C)=CC=C(C(=O)O)C1C
InChIInChI=1S/C11H14O5/c1-6-4-5-8(9(12)13)7(2)11(6,16-3)10(14)15/h4-5,7H,1-3H3,(H,12,13)(H,14,15)
InChIKeyWJCBJEYIAIGJJN-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.06
Rot. Bonds3

About 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid

1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 86736056) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID86736056
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1(C(=O)O)C(C)=CC=C(C(=O)O)C1C
InChIInChI=1S/C11H14O5/c1-6-4-5-8(9(12)13)7(2)11(6,16-3)10(14)15/h4-5,7H,1-3H3,(H,12,13)(H,14,15)
InChIKeyWJCBJEYIAIGJJN-UHFFFAOYSA-N
XLogP1.06
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic 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 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 86736056) is 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is COC1(C(=O)O)C(C)=CC=C(C(=O)O)C1C.
What is the InChIKey of 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is WJCBJEYIAIGJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6-4-5-8(9(12)13)7(2)11(6,16-3)10(14)15/h4-5,7H,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,6-dimethylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 86736056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).