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

C9H8O5 — CID 67650848

IUPAC6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(=O)OC1C(=O)C=CC=C1C(=O)O
InChIInChI=1S/C9H8O5/c1-5(10)14-8-6(9(12)13)3-2-4-7(8)11/h2-4,8H,1H3,(H,12,13)
InChIKeyVYCSKNGBUQSCIP-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.07
Rot. Bonds2

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

6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 67650848) has the molecular formula C9H8O5 and a molecular weight of 196.16 g/mol. Its IUPAC name is 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID67650848
Molecular FormulaC9H8O5
Molecular Weight196.16 g/mol
Exact Mass196.04
IUPAC Name6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCC(=O)OC1C(=O)C=CC=C1C(=O)O
InChIInChI=1S/C9H8O5/c1-5(10)14-8-6(9(12)13)3-2-4-7(8)11/h2-4,8H,1H3,(H,12,13)
InChIKeyVYCSKNGBUQSCIP-UHFFFAOYSA-N
XLogP0.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid (CID 67650848) is 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid is CC(=O)OC1C(=O)C=CC=C1C(=O)O.
What is the InChIKey of 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is VYCSKNGBUQSCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O5/c1-5(10)14-8-6(9(12)13)3-2-4-7(8)11/h2-4,8H,1H3,(H,12,13).
What are the key properties of 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 196.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyloxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 67650848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).