bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate

C14H18O6 — CID 87480134

IUPACbis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate
SMILESO=C(OCC1CO1)C1C=CCC(C(=O)OCC2CO2)C1
InChIInChI=1S/C14H18O6/c15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h1-2,9-12H,3-8H2
InChIKeyDBGAGHYTMCSLNQ-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.45
Rot. Bonds6

About bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate

bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate (PubChem CID 87480134) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate
PubChem CID87480134
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Namebis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate
SMILESO=C(OCC1CO1)C1C=CCC(C(=O)OCC2CO2)C1
InChIInChI=1S/C14H18O6/c15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h1-2,9-12H,3-8H2
InChIKeyDBGAGHYTMCSLNQ-UHFFFAOYSA-N
XLogP0.45
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(oxiran-2-ylmethyl) cyclohexane-1,3-dicarboxylate
CID 23434861
bis(oxiran-2-ylmethyl) cyclopropane-1,2-dicarboxylate
CID 23069347
[(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) carbonate
CID 13170402
bis(oxiran-2-ylmethyl) carbonate;carbonyl dichloride
CID 155286842
oxiran-2-ylmethyl 3-ethenylcyclohexane-1-carboxylate
CID 135321897
5-(oxiran-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid
CID 174372992
ethyl 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488
oxiran-2-ylmethyl 2-(oxiran-2-yl)acetate
CID 22381567
5-methylidene-6-(oxiran-2-ylmethoxycarbonyl)cyclohex-2-ene-1-carboxylic acid
CID 151273172
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806

Frequently Asked Questions

What is the IUPAC name of bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate (CID 87480134) is bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate is O=C(OCC1CO1)C1C=CCC(C(=O)OCC2CO2)C1.
What is the InChIKey of bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate?
The InChIKey is DBGAGHYTMCSLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c15-13(19-7-11-5-17-11)9-2-1-3-10(4-9)14(16)20-8-12-6-18-12/h1-2,9-12H,3-8H2.
What are the key properties of bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate?
bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,3-dicarboxylate has a molecular weight of 282.29 g/mol, XLogP of 0.45, 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) cyclohex-4-ene-1,3-dicarboxylate is sourced from PubChem (CID 87480134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).