2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

C8H7O4- — CID 23031674

IUPAC2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESO=C1C=CC(O)(CC(=O)[O-])C=C1
InChIInChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11)/p-1
InChIKeyRFJUCKOEXRTZPN-UHFFFAOYSA-M
MW167.14 g/mol
LogP-1.45
Rot. Bonds2

About 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate

2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (PubChem CID 23031674) has the molecular formula C8H7O4- and a molecular weight of 167.14 g/mol. Its IUPAC name is 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.

Molecular Properties

Compound Name2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
PubChem CID23031674
Molecular FormulaC8H7O4-
Molecular Weight167.14 g/mol
Exact Mass167.03
IUPAC Name2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate
SMILESO=C1C=CC(O)(CC(=O)[O-])C=C1
InChIInChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11)/p-1
InChIKeyRFJUCKOEXRTZPN-UHFFFAOYSA-M
XLogP-1.45
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The IUPAC name of 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate (CID 23031674) is 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate.
What is the SMILES notation for 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The canonical SMILES for 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is O=C1C=CC(O)(CC(=O)[O-])C=C1.
What is the InChIKey of 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
The InChIKey is RFJUCKOEXRTZPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O4/c9-6-1-3-8(12,4-2-6)5-7(10)11/h1-4,12H,5H2,(H,10,11)/p-1.
What are the key properties of 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate?
2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate has a molecular weight of 167.14 g/mol, XLogP of -1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)acetate is sourced from PubChem (CID 23031674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).