3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid

C7H6O5 — CID 58248988

IUPAC3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)=C(O)C(=O)C1
InChIInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,8,10H,2H2,(H,11,12)
InChIKeyCAHXXNVAMSEEDV-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.30
Rot. Bonds1

About 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid

3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 58248988) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID58248988
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(O)=C(O)C(=O)C1
InChIInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,8,10H,2H2,(H,11,12)
InChIKeyCAHXXNVAMSEEDV-UHFFFAOYSA-N
XLogP0.30
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

7-(Carboxymethyl)-2-hydroxy-3-oxo-1,4,6-cycloheptatriene-1-carboxylic acid
CID 265117
(1E)-4-Oxo-1-butene-1,2,4-tricarboxylic acid
CID 5280679
5,6-Dioxocyclohexa-1,3-diene-1-carboxylic acid
CID 20154716
4-Hydroxy-3-ketobenzoic acid
CID 54684679
6-Fluoro-5-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 152386234
(2e,4e)-2,4-Dihydroxy-6-oxonona-2,4-dienedioic acid
CID 155902964
4-Oxobut-1-ene-1,2,4-tricarboxylic acid
CID 134924
(Z)-4-oxobut-1-ene-1,2,4-tricarboxylic acid
CID 5459809
5-Oxocyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 18615983
2-Oxo-4-(2-oxoethylidene)pentanedioic acid
CID 54146560
2-Hydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid
CID 67381597
3,4-Dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 69752544

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid (CID 58248988) is 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(O)=C(O)C(=O)C1.
What is the InChIKey of 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is CAHXXNVAMSEEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,8,10H,2H2,(H,11,12).
What are the key properties of 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid?
3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 170.12 g/mol, XLogP of 0.30, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 58248988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).