6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid

C9H10O4 — CID 174450995

IUPAC6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCCOC1C(=O)C=CC=C1C(=O)O
InChIInChI=1S/C9H10O4/c1-2-13-8-6(9(11)12)4-3-5-7(8)10/h3-5,8H,2H2,1H3,(H,11,12)
InChIKeyGJRDJXVNQYIGFD-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.54
Rot. Bonds3

About 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid

6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 174450995) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID174450995
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCCOC1C(=O)C=CC=C1C(=O)O
InChIInChI=1S/C9H10O4/c1-2-13-8-6(9(11)12)4-3-5-7(8)10/h3-5,8H,2H2,1H3,(H,11,12)
InChIKeyGJRDJXVNQYIGFD-UHFFFAOYSA-N
XLogP0.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-ethoxy-5-oxocyclohexa-1,3-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 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid (CID 174450995) is 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid is CCOC1C(=O)C=CC=C1C(=O)O.
What is the InChIKey of 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is GJRDJXVNQYIGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-13-8-6(9(11)12)4-3-5-7(8)10/h3-5,8H,2H2,1H3,(H,11,12).
What are the key properties of 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 174450995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).