5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid

C12H18O5 — CID 174441860

IUPAC5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC1CCC(C(=O)O)C(CC2CO2)(C(=O)O)C1
InChIInChI=1S/C12H18O5/c1-7-2-3-9(10(13)14)12(4-7,11(15)16)5-8-6-17-8/h7-9H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyPKMDOVBYPBWUJH-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.37
Rot. Bonds4

About 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid

5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid (PubChem CID 174441860) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
PubChem CID174441860
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid
SMILESCC1CCC(C(=O)O)C(CC2CO2)(C(=O)O)C1
InChIInChI=1S/C12H18O5/c1-7-2-3-9(10(13)14)12(4-7,11(15)16)5-8-6-17-8/h7-9H,2-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyPKMDOVBYPBWUJH-UHFFFAOYSA-N
XLogP1.37
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
The IUPAC name of 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid (CID 174441860) is 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid.
What is the SMILES notation for 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
The canonical SMILES for 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid is CC1CCC(C(=O)O)C(CC2CO2)(C(=O)O)C1.
What is the InChIKey of 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
The InChIKey is PKMDOVBYPBWUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-7-2-3-9(10(13)14)12(4-7,11(15)16)5-8-6-17-8/h7-9H,2-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid?
5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid has a molecular weight of 242.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(oxiran-2-ylmethyl)cyclohexane-1,2-dicarboxylic acid is sourced from PubChem (CID 174441860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).