3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid

C8H12O5 — CID 66728149

IUPAC3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid
SMILESCC1C(=O)CC(C(=O)O)CC1(O)O
InChIInChI=1S/C8H12O5/c1-4-6(9)2-5(7(10)11)3-8(4,12)13/h4-5,12-13H,2-3H2,1H3,(H,10,11)
InChIKeyCKELVFNODDFNME-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.63
Rot. Bonds1

About 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid

3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid (PubChem CID 66728149) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid
PubChem CID66728149
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid
SMILESCC1C(=O)CC(C(=O)O)CC1(O)O
InChIInChI=1S/C8H12O5/c1-4-6(9)2-5(7(10)11)3-8(4,12)13/h4-5,12-13H,2-3H2,1H3,(H,10,11)
InChIKeyCKELVFNODDFNME-UHFFFAOYSA-N
XLogP-0.63
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.63
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-4-methyl-5-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid (CID 66728149) is 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid is CC1C(=O)CC(C(=O)O)CC1(O)O.
What is the InChIKey of 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid?
The InChIKey is CKELVFNODDFNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-4-6(9)2-5(7(10)11)3-8(4,12)13/h4-5,12-13H,2-3H2,1H3,(H,10,11).
What are the key properties of 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid?
3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid has a molecular weight of 188.18 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dihydroxy-4-methyl-5-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 66728149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).