4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid

C7H8O5 — CID 80

IUPAC4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(O)C(O)C1
InChIInChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)
InChIKeySLWWJZMPHJJOPH-UHFFFAOYSA-N
MW172.14 g/mol
LogP-1.31
Rot. Bonds1

About 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid

4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid (PubChem CID 80) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
PubChem CID80
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(O)C(O)C1
InChIInChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)
InChIKeySLWWJZMPHJJOPH-UHFFFAOYSA-N
XLogP-1.31
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid (CID 80) is 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid is O=C(O)C1=CC(=O)C(O)C(O)C1.
What is the InChIKey of 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid?
The InChIKey is SLWWJZMPHJJOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12).
What are the key properties of 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid?
4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid has a molecular weight of 172.14 g/mol, XLogP of -1.31, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-oxocyclohexene-1-carboxylic acid is sourced from PubChem (CID 80), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).