cyclohexane-1,4-dicarboxylic acid;formic acid

C9H14O6 — CID 157153528

IUPACcyclohexane-1,4-dicarboxylic acid;formic acid
SMILESO=C(O)C1CCC(C(=O)O)CC1.O=CO
InChIInChI=1S/C8H12O4.CH2O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h5-6H,1-4H2,(H,9,10)(H,11,12);1H,(H,2,3)
InChIKeyALNQIFHVRCBVGR-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.66
Rot. Bonds2

About cyclohexane-1,4-dicarboxylic acid;formic acid

cyclohexane-1,4-dicarboxylic acid;formic acid (PubChem CID 157153528) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is cyclohexane-1,4-dicarboxylic acid;formic acid.

Molecular Properties

Compound Namecyclohexane-1,4-dicarboxylic acid;formic acid
PubChem CID157153528
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namecyclohexane-1,4-dicarboxylic acid;formic acid
SMILESO=C(O)C1CCC(C(=O)O)CC1.O=CO
InChIInChI=1S/C8H12O4.CH2O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h5-6H,1-4H2,(H,9,10)(H,11,12);1H,(H,2,3)
InChIKeyALNQIFHVRCBVGR-UHFFFAOYSA-N
XLogP0.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze cyclohexane-1,4-dicarboxylic acid;formic 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

cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081
4-[4-[4-[4-(4-formylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane-1-carboxylic acid
CID 58462814
4-formyloxycarbonylcyclohexane-1-carboxylic acid
CID 174576128
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
cyclopentanecarboxylic acid
CID 18840
(4-carboxycyclohexyl)azanium
CID 4518459
cyclopropanecarboxamide;formic acid
CID 161444896
4-ethenylcyclohexane-1-carboxylic acid
CID 18538169
cyclotetracosanecarboxylic acid
CID 176986816

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-dicarboxylic acid;formic acid?
The IUPAC name of cyclohexane-1,4-dicarboxylic acid;formic acid (CID 157153528) is cyclohexane-1,4-dicarboxylic acid;formic acid.
What is the SMILES notation for cyclohexane-1,4-dicarboxylic acid;formic acid?
The canonical SMILES for cyclohexane-1,4-dicarboxylic acid;formic acid is O=C(O)C1CCC(C(=O)O)CC1.O=CO.
What is the InChIKey of cyclohexane-1,4-dicarboxylic acid;formic acid?
The InChIKey is ALNQIFHVRCBVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.CH2O2/c9-7(10)5-1-2-6(4-3-5)8(11)12;2-1-3/h5-6H,1-4H2,(H,9,10)(H,11,12);1H,(H,2,3).
What are the key properties of cyclohexane-1,4-dicarboxylic acid;formic acid?
cyclohexane-1,4-dicarboxylic acid;formic acid has a molecular weight of 218.20 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-dicarboxylic acid;formic acid is sourced from PubChem (CID 157153528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).