3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid

C7H10O5 — CID 66728249

IUPAC3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1CC(C(=O)O)CC(O)(O)C1
InChIInChI=1S/C7H10O5/c8-5-1-4(6(9)10)2-7(11,12)3-5/h4,11-12H,1-3H2,(H,9,10)
InChIKeyLIMDOWQFESZDRW-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.88
Rot. Bonds1

About 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid

3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid (PubChem CID 66728249) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid
PubChem CID66728249
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid
SMILESO=C1CC(C(=O)O)CC(O)(O)C1
InChIInChI=1S/C7H10O5/c8-5-1-4(6(9)10)2-7(11,12)3-5/h4,11-12H,1-3H2,(H,9,10)
InChIKeyLIMDOWQFESZDRW-UHFFFAOYSA-N
XLogP-0.88
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid (CID 66728249) is 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid is O=C1CC(C(=O)O)CC(O)(O)C1.
What is the InChIKey of 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is LIMDOWQFESZDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c8-5-1-4(6(9)10)2-7(11,12)3-5/h4,11-12H,1-3H2,(H,9,10).
What are the key properties of 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid?
3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid has a molecular weight of 174.15 g/mol, XLogP of -0.88, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 66728249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).