6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid

C9H8O5 — CID 135405392

IUPAC6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCOc1cc(C(=O)O)cc(O)c(=O)c1
InChIInChI=1S/C9H8O5/c1-14-6-2-5(9(12)13)3-7(10)8(11)4-6/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGAQGHIDXHMMWSC-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.46
Rot. Bonds2

About 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid

6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 135405392) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID135405392
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCOc1cc(C(=O)O)cc(O)c(=O)c1
InChIInChI=1S/C9H8O5/c1-14-6-2-5(9(12)13)3-7(10)8(11)4-6/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyGAQGHIDXHMMWSC-UHFFFAOYSA-N
XLogP0.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid (CID 135405392) is 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid is COc1cc(C(=O)O)cc(O)c(=O)c1.
What is the InChIKey of 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is GAQGHIDXHMMWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-14-6-2-5(9(12)13)3-7(10)8(11)4-6/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 135405392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).