bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate

C14H20O6 — CID 23434861

IUPACbis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
SMILESO=C(OCC1CO1)C1CCCC(C(=O)OCC2CO2)C1
InChIInChI=1S/C14H20O6/c15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h9-12H,1-8H2
InChIKeyXQTLTZXGLRMUQI-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.68
Rot. Bonds6

About bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate

bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate (PubChem CID 23434861) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
PubChem CID23434861
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Namebis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
SMILESO=C(OCC1CO1)C1CCCC(C(=O)OCC2CO2)C1
InChIInChI=1S/C14H20O6/c15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h9-12H,1-8H2
InChIKeyXQTLTZXGLRMUQI-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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Related Compounds

oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate
CID 135321897
bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate
CID 55148465
[(2S)-oxiran-2-yl]methyl (2S)-oxirane-2-carboxylate
CID 129390267
[(2R)-oxiran-2-yl]methyl (2R)-oxirane-2-carboxylate
CID 129390270
bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate
CID 87480134
2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 165071761
bis(oxiran-2-ylmethyl) carbonate
CID 13170402
cis-oxolan-2-ylmethyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323805
bis(oxiran-2-ylmethyl) carbonate;carbonyl dichloride
CID 155286842
bis(prop-2-enyl) cyclohexane-1,3-dicarboxylate
CID 22715247
(6-methyloxan-2-yl)methyl 6-methyloxane-3-carboxylate
CID 143120313

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate (CID 23434861) is bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate is O=C(OCC1CO1)C1CCCC(C(=O)OCC2CO2)C1.
What is the InChIKey of bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is XQTLTZXGLRMUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h9-12H,1-8H2.
What are the key properties of bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate?
bis(oxiran-2-ylmethyl) cyclohexane-1,3-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-1,3-dicarboxylate is sourced from PubChem (CID 23434861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).