4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid

C8H8O4 — CID 67800005

IUPAC4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=CC=C(C(=O)O)C(=O)C1
InChIInChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-3H,4H2,1H3,(H,10,11)
InChIKeyHZHGYQQGADWCLT-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.50
Rot. Bonds2

About 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid

4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 67800005) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID67800005
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCOC1=CC=C(C(=O)O)C(=O)C1
InChIInChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-3H,4H2,1H3,(H,10,11)
InChIKeyHZHGYQQGADWCLT-UHFFFAOYSA-N
XLogP0.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid (CID 67800005) is 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid is COC1=CC=C(C(=O)O)C(=O)C1.
What is the InChIKey of 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is HZHGYQQGADWCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-3H,4H2,1H3,(H,10,11).
What are the key properties of 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 168.15 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 67800005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).