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

C9H8O4 — CID 102239387

IUPAC6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCOc1cc(C(=O)O)cccc1=O
InChIInChI=1S/C9H8O4/c1-13-8-5-6(9(11)12)3-2-4-7(8)10/h2-5H,1H3,(H,11,12)
InChIKeyBSNINOIHDYQICZ-UHFFFAOYSA-N
MW180.16 g/mol
LogP0.75
Rot. Bonds2

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

6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 102239387) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID102239387
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
SMILESCOc1cc(C(=O)O)cccc1=O
InChIInChI=1S/C9H8O4/c1-13-8-5-6(9(11)12)3-2-4-7(8)10/h2-5H,1H3,(H,11,12)
InChIKeyBSNINOIHDYQICZ-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid (CID 102239387) is 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid is COc1cc(C(=O)O)cccc1=O.
What is the InChIKey of 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is BSNINOIHDYQICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-13-8-5-6(9(11)12)3-2-4-7(8)10/h2-5H,1H3,(H,11,12).
What are the key properties of 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid?
6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 180.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 102239387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).