trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate

C12H18O6 — CID 12616208

IUPACtrimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)OC)[C@H](C(=O)OC)C1
InChIInChI=1S/C12H18O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyDEIJHCATUHBNIH-IWSPIJDZSA-N
MW258.27 g/mol
LogP0.54
Rot. Bonds3

About trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate

trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate (PubChem CID 12616208) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
PubChem CID12616208
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametrimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(=O)OC)[C@H](C(=O)OC)C1
InChIInChI=1S/C12H18O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
InChIKeyDEIJHCATUHBNIH-IWSPIJDZSA-N
XLogP0.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate 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

cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945
dimethyl 2-chlorocyclohexane-1,4-dicarboxylate
CID 66809701
dimethyl (1R,3S,4S)-4-acetamidocyclohexane-1,3-dicarboxylate
CID 11859526
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl 2-carbonochloridoylcyclobutane-1-carboxylate
CID 12809237

Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate?
The IUPAC name of trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate (CID 12616208) is trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate is COC(=O)[C@@H]1CC[C@@H](C(=O)OC)[C@H](C(=O)OC)C1.
What is the InChIKey of trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate?
The InChIKey is DEIJHCATUHBNIH-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H18O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h7-9H,4-6H2,1-3H3/t7-,8-,9-/m1/s1.
What are the key properties of trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate?
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate is sourced from PubChem (CID 12616208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).