4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate

C22H32O6 — CID 177290568

IUPAC4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate
SMILESCOCCOC(=O)c1cc(C(C)(C)C)c(C(=O)OCC2CO2)cc1C(C)(C)C
InChIInChI=1S/C22H32O6/c1-21(2,3)17-11-16(20(24)28-13-14-12-27-14)18(22(4,5)6)10-15(17)19(23)26-9-8-25-7/h10-11,14H,8-9,12-13H2,1-7H3
InChIKeyGPLAGQPQNGRNCI-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.64
Rot. Bonds7

About 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate

4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate (PubChem CID 177290568) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate
PubChem CID177290568
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate
SMILESCOCCOC(=O)c1cc(C(C)(C)C)c(C(=O)OCC2CO2)cc1C(C)(C)C
InChIInChI=1S/C22H32O6/c1-21(2,3)17-11-16(20(24)28-13-14-12-27-14)18(22(4,5)6)10-15(17)19(23)26-9-8-25-7/h10-11,14H,8-9,12-13H2,1-7H3
InChIKeyGPLAGQPQNGRNCI-UHFFFAOYSA-N
XLogP3.64
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate with MolForge

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Related Compounds

5-(oxiran-2-ylmethoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 153325311
2,4,5-tris(oxiran-2-ylmethoxycarbonyl)benzoic acid
CID 18705392
5-O-(2-ethenoxyethyl) 4-O-(2-hydroxypropyl) 1-O,2-O-bis(oxiran-2-ylmethyl) benzene-1,2,4,5-tetracarboxylate
CID 134220698
oxiran-2-ylmethyl 2-methylbenzoate
CID 18622411
2-O,4-O-bis[[(2S)-oxiran-2-yl]methyl] 1-O-[[(2R)-oxiran-2-yl]methyl] benzene-1,2,4-tricarboxylate
CID 98048405
oxiran-2-ylmethyl 4-(2,3,3-trimethylbutan-2-yl)benzoate
CID 143687856
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxycarbonyl)phenyl]benzoate
CID 22600264
bis(oxiran-2-ylmethyl) benzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 5-tert-butylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 2,5-dimethylbenzene-1,4-dicarboxylate;bis(oxiran-2-ylmethyl) 4,6-dimethylbenzene-1,3-dicarboxylate;bis(oxiran-2-ylmethyl) 5-methylbenzene-1,3-dicarboxylate
CID 163503642
bis(oxiran-2-ylmethyl) naphthalene-1,8-dicarboxylate
CID 87282021
[(2R)-oxiran-2-yl]methyl 2-bromobenzoate
CID 39733858
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate (CID 177290568) is 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate is COCCOC(=O)c1cc(C(C)(C)C)c(C(=O)OCC2CO2)cc1C(C)(C)C.
What is the InChIKey of 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate?
The InChIKey is GPLAGQPQNGRNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-21(2,3)17-11-16(20(24)28-13-14-12-27-14)18(22(4,5)6)10-15(17)19(23)26-9-8-25-7/h10-11,14H,8-9,12-13H2,1-7H3.
What are the key properties of 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate?
4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate has a molecular weight of 392.49 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methoxyethyl) 1-O-(oxiran-2-ylmethyl) 2,5-ditert-butylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 177290568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).