4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid

C11H14O6 — CID 141257176

IUPAC4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=CC(C(=O)O)=CC(OC)C1(O)C(C)=O
InChIInChI=1S/C11H14O6/c1-6(12)11(15)8(16-2)4-7(10(13)14)5-9(11)17-3/h4-5,8,15H,1-3H3,(H,13,14)
InChIKeyNLFBCKKKXYHGBF-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.12
Rot. Bonds4

About 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid

4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 141257176) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID141257176
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=CC(C(=O)O)=CC(OC)C1(O)C(C)=O
InChIInChI=1S/C11H14O6/c1-6(12)11(15)8(16-2)4-7(10(13)14)5-9(11)17-3/h4-5,8,15H,1-3H3,(H,13,14)
InChIKeyNLFBCKKKXYHGBF-UHFFFAOYSA-N
XLogP-0.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic 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 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid (CID 141257176) is 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid is COC1=CC(C(=O)O)=CC(OC)C1(O)C(C)=O.
What is the InChIKey of 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is NLFBCKKKXYHGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-6(12)11(15)8(16-2)4-7(10(13)14)5-9(11)17-3/h4-5,8,15H,1-3H3,(H,13,14).
What are the key properties of 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 141257176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).