cyclohexane-1,1,2,2,3,3-hexacarboxylate

C12H6O12-6 — CID 18515415

IUPACcyclohexane-1,1,2,2,3,3-hexacarboxylate
SMILESO=C([O-])C1(C(=O)[O-])CCCC(C(=O)[O-])(C(=O)[O-])C1(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H12O12/c13-4(14)10(5(15)16)2-1-3-11(6(17)18,7(19)20)12(10,8(21)22)9(23)24/h1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6
InChIKeyWLWKIJKUDWYINL-UHFFFAOYSA-H
MW342.17 g/mol
LogP-9.37
Rot. Bonds6

About cyclohexane-1,1,2,2,3,3-hexacarboxylate

cyclohexane-1,1,2,2,3,3-hexacarboxylate (PubChem CID 18515415) has the molecular formula C12H6O12-6 and a molecular weight of 342.17 g/mol. Its IUPAC name is cyclohexane-1,1,2,2,3,3-hexacarboxylate.

Molecular Properties

Compound Namecyclohexane-1,1,2,2,3,3-hexacarboxylate
PubChem CID18515415
Molecular FormulaC12H6O12-6
Molecular Weight342.17 g/mol
Exact Mass341.99
IUPAC Namecyclohexane-1,1,2,2,3,3-hexacarboxylate
SMILESO=C([O-])C1(C(=O)[O-])CCCC(C(=O)[O-])(C(=O)[O-])C1(C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C12H12O12/c13-4(14)10(5(15)16)2-1-3-11(6(17)18,7(19)20)12(10,8(21)22)9(23)24/h1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6
InChIKeyWLWKIJKUDWYINL-UHFFFAOYSA-H
XLogP-9.37
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.17
LogP ≤ 5-9.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze cyclohexane-1,1,2,2,3,3-hexacarboxylate 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

copper cyclobutane-1,1-dicarboxylate
CID 70616002
zinc cyclobutane-1,1-dicarboxylate
CID 175896240
oxidanium;azane;cyclobutane-1,1-dicarboxylate;platinum(2+)
CID 178184441
2-(3,5-dihydroxyphenoxy)carbonylcyclopentane-1,1,2-tricarboxylate
CID 22561139
tris(cyclohexane-1,1-dicarboxylate);molybdenum
CID 173220469
azane;bis(1-carboxycyclobutane-1-carboxylate);platinum(2+)
CID 10301374
gallium tris(1-methylcyclopentane-1-carboxylate)
CID 22604540
bis(1-bromocyclohexane-1-carboxylate);cadmium(2+)
CID 22604917
2,2-bis[3,4-bis(sulfanyl)heptyl]cyclohexane-1,1-dicarboxylate
CID 20502880
1,2-diethylcyclohexane-1,2-dicarboxylate
CID 58183367
calcium;cyclohexane;carbonate
CID 163512778
5-methoxycarbonylbicyclo[3.1.1]heptane-1-carboxylate
CID 71335281

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,1,2,2,3,3-hexacarboxylate?
The IUPAC name of cyclohexane-1,1,2,2,3,3-hexacarboxylate (CID 18515415) is cyclohexane-1,1,2,2,3,3-hexacarboxylate.
What is the SMILES notation for cyclohexane-1,1,2,2,3,3-hexacarboxylate?
The canonical SMILES for cyclohexane-1,1,2,2,3,3-hexacarboxylate is O=C([O-])C1(C(=O)[O-])CCCC(C(=O)[O-])(C(=O)[O-])C1(C(=O)[O-])C(=O)[O-].
What is the InChIKey of cyclohexane-1,1,2,2,3,3-hexacarboxylate?
The InChIKey is WLWKIJKUDWYINL-UHFFFAOYSA-H. The full InChI is InChI=1S/C12H12O12/c13-4(14)10(5(15)16)2-1-3-11(6(17)18,7(19)20)12(10,8(21)22)9(23)24/h1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/p-6.
What are the key properties of cyclohexane-1,1,2,2,3,3-hexacarboxylate?
cyclohexane-1,1,2,2,3,3-hexacarboxylate has a molecular weight of 342.17 g/mol, XLogP of -9.37, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,1,2,2,3,3-hexacarboxylate is sourced from PubChem (CID 18515415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).