2,5-dihydroxycyclohexane-1,1-dicarboxylic acid

C8H12O6 — CID 150758409

IUPAC2,5-dihydroxycyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(O)CCC1O
InChIInChI=1S/C8H12O6/c9-4-1-2-5(10)8(3-4,6(11)12)7(13)14/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)
InChIKeyJXIGLSFLLGNMKN-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.95
Rot. Bonds2

About 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid

2,5-dihydroxycyclohexane-1,1-dicarboxylic acid (PubChem CID 150758409) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2,5-dihydroxycyclohexane-1,1-dicarboxylic acid
PubChem CID150758409
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2,5-dihydroxycyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(O)CCC1O
InChIInChI=1S/C8H12O6/c9-4-1-2-5(10)8(3-4,6(11)12)7(13)14/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)
InChIKeyJXIGLSFLLGNMKN-UHFFFAOYSA-N
XLogP-0.95
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R)-2-hydroxy-1-methyl-cyclohexanecarboxylic acid
CID 12117527
3-Hydroxy-1-methylcyclohexane-1-carboxylic acid
CID 13236233
2,5-Dihydroxybicyclo[2.2.2]octane-1,4-dicarboxylic acid
CID 18920677
3-Methoxycyclohexane-1,1-dicarboxylic acid
CID 18968479
2,5-Dihydroxycyclohexane-1,3-dicarboxylic acid
CID 20078607
(+/-)-2-Hydroxy-1-methylcyclohexanecarboxylic acid
CID 20087847
2-Hydroxycyclohexane-1,1-dicarboxylic acid
CID 23132549
Diethyl 2-hydroxycyclohexane-1,1-dicarboxylate
CID 23243221
2-Hydroxycyclohexane-1,4-dicarboxylic acid
CID 23350184
2,5-Dihydroxycyclohexane-1-carboxylic acid
CID 44228128
Methyl 2,5-dihydroxycyclohexane-1-carboxylate
CID 45357200
Dimethyl 2,5-dihydroxy-1,4-dimethylcyclohexane-1,4-dicarboxylate
CID 54309781

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid?
The IUPAC name of 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid (CID 150758409) is 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CC(O)CCC1O.
What is the InChIKey of 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid?
The InChIKey is JXIGLSFLLGNMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c9-4-1-2-5(10)8(3-4,6(11)12)7(13)14/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14).
What are the key properties of 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid?
2,5-dihydroxycyclohexane-1,1-dicarboxylic acid has a molecular weight of 204.18 g/mol, XLogP of -0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxycyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 150758409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).