3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid

C13H20O5 — CID 174608641

IUPAC3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC1CCC(C)C(CC2CO2)(C(=O)O)C1C(=O)O
InChIInChI=1S/C13H20O5/c1-7-3-4-8(2)13(12(16)17,5-9-6-18-9)10(7)11(14)15/h7-10H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySTDBVFKFSLOSKT-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds4

About 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid

3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 174608641) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID174608641
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC1CCC(C)C(CC2CO2)(C(=O)O)C1C(=O)O
InChIInChI=1S/C13H20O5/c1-7-3-4-8(2)13(12(16)17,5-9-6-18-9)10(7)11(14)15/h7-10H,3-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySTDBVFKFSLOSKT-UHFFFAOYSA-N
XLogP1.61
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
CID 174441860
1-(oxiran-2-ylmethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 150625648
methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
CID 165443887
1-hydroxy-2,5-dimethylcyclopentane-1-carboxylic acid
CID 83905293
[4,4-dimethyl-1-(oxiran-2-ylmethyl)cyclohexyl]methanol
CID 165442527
tert-butyl 4-(hydroxymethyl)-4-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 165443899
(2S)-2,5-dimethylcyclopentane-1-carboxylic acid
CID 55301029
3,6-dimethylcyclohexane-1,2-dicarboxylic acid
CID 18356822
2-(oxiran-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 11997713
2-methyl-1-(oxolan-2-ylmethyl)cyclopentane-1-carboxylic acid
CID 131165500
2-cyclopropyl-3-[(5-methyloxolan-2-yl)methyl]oxolane-3-carboxylic acid
CID 103136129
1-aminosulfanyl-2-methylbicyclo[3.1.0]hexane-6-carboxylic acid
CID 142261608

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid (CID 174608641) is 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid is CC1CCC(C)C(CC2CO2)(C(=O)O)C1C(=O)O.
What is the InChIKey of 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is STDBVFKFSLOSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-3-4-8(2)13(12(16)17,5-9-6-18-9)10(7)11(14)15/h7-10H,3-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 174608641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).