bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate

C24H38O9 — CID 20661435

IUPACbis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate
SMILESC=COCCOOCC1(C)CC(C)(C(=O)OCCOC=C)CC(C)(C(=O)OCCOC=C)C1
InChIInChI=1S/C24H38O9/c1-7-27-10-13-30-20(25)23(5)16-22(4,19-33-32-15-12-29-9-3)17-24(6,18-23)21(26)31-14-11-28-8-2/h7-9H,1-3,10-19H2,4-6H3
InChIKeyCWARUUJUJNOKMP-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.70
Rot. Bonds17

About bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate

bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate (PubChem CID 20661435) has the molecular formula C24H38O9 and a molecular weight of 470.56 g/mol. Its IUPAC name is bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate
PubChem CID20661435
Molecular FormulaC24H38O9
Molecular Weight470.56 g/mol
Exact Mass470.25
IUPAC Namebis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate
SMILESC=COCCOOCC1(C)CC(C)(C(=O)OCCOC=C)CC(C)(C(=O)OCCOC=C)C1
InChIInChI=1S/C24H38O9/c1-7-27-10-13-30-20(25)23(5)16-22(4,19-33-32-15-12-29-9-3)17-24(6,18-23)21(26)31-14-11-28-8-2/h7-9H,1-3,10-19H2,4-6H3
InChIKeyCWARUUJUJNOKMP-UHFFFAOYSA-N
XLogP3.70
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate (CID 20661435) is bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate is C=COCCOOCC1(C)CC(C)(C(=O)OCCOC=C)CC(C)(C(=O)OCCOC=C)C1.
What is the InChIKey of bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate?
The InChIKey is CWARUUJUJNOKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O9/c1-7-27-10-13-30-20(25)23(5)16-22(4,19-33-32-15-12-29-9-3)17-24(6,18-23)21(26)31-14-11-28-8-2/h7-9H,1-3,10-19H2,4-6H3.
What are the key properties of bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate?
bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate has a molecular weight of 470.56 g/mol, XLogP of 3.70, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethenoxyethyl) 5-(2-ethenoxyethylperoxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 20661435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).