bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate

C14H20O6 — CID 21660

IUPACbis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
InChIInChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2
InChIKeyXFUOBHWPTSIEOV-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.68
Rot. Bonds6

About bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate

bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate (PubChem CID 21660) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate
PubChem CID21660
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namebis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1
InChIInChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2
InChIKeyXFUOBHWPTSIEOV-UHFFFAOYSA-N
XLogP0.68
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate (CID 21660) is bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate is O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1.
What is the InChIKey of bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is XFUOBHWPTSIEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h9-12H,1-8H2.
What are the key properties of bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 21660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).