bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate

C20H28O10 — CID 118237282

IUPACbis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
SMILESC=C(C)C(=O)OOCCOC(=O)C1CCCCC1C(=O)OCCOOC(=O)C(=C)C
InChIInChI=1S/C20H28O10/c1-13(2)17(21)29-27-11-9-25-19(23)15-7-5-6-8-16(15)20(24)26-10-12-28-30-18(22)14(3)4/h15-16H,1,3,5-12H2,2,4H3
InChIKeyBRMNJYCEXQWERM-UHFFFAOYSA-N
MW428.43 g/mol
LogP1.98
Rot. Bonds12

About bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate

bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate (PubChem CID 118237282) has the molecular formula C20H28O10 and a molecular weight of 428.43 g/mol. Its IUPAC name is bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
PubChem CID118237282
Molecular FormulaC20H28O10
Molecular Weight428.43 g/mol
Exact Mass428.17
IUPAC Namebis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
SMILESC=C(C)C(=O)OOCCOC(=O)C1CCCCC1C(=O)OCCOOC(=O)C(=C)C
InChIInChI=1S/C20H28O10/c1-13(2)17(21)29-27-11-9-25-19(23)15-7-5-6-8-16(15)20(24)26-10-12-28-30-18(22)14(3)4/h15-16H,1,3,5-12H2,2,4H3
InChIKeyBRMNJYCEXQWERM-UHFFFAOYSA-N
XLogP1.98
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methylprop-2-enoyloxy)ethylperoxycarbonyl]cyclohexane-1-carboxylic acid
CID 175477136
1-O-ethyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 151718599
2-methylprop-1-ene;propyl 2-methylperoxycarbonylcyclohexane-1-carboxylate
CID 160929213
bis(2-methylprop-2-enoyl) cyclohexane-1,2-dicarboxylate
CID 87249059
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 7052272
bis(2-chloroethyl) cyclohexane-1,2-dicarboxylate
CID 91697761
2-(2-methylprop-2-enylperoxy)ethyl 2-formyloxycyclohexane-1-carboxylate
CID 21053372
4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
CID 87506668
2-O-(2-ethoxyethyl) 1-O-methyl cyclohexane-1,2-dicarboxylate
CID 147126734
2-(2-methylprop-2-enoylperoxy)ethyl 2-acetamido-2-aminoacetate
CID 18175371
1-O,4-O-ditert-butyl 2-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate;2-O,4-O-ditert-butyl 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
CID 158408213
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate (CID 118237282) is bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate is C=C(C)C(=O)OOCCOC(=O)C1CCCCC1C(=O)OCCOOC(=O)C(=C)C.
What is the InChIKey of bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate?
The InChIKey is BRMNJYCEXQWERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O10/c1-13(2)17(21)29-27-11-9-25-19(23)15-7-5-6-8-16(15)20(24)26-10-12-28-30-18(22)14(3)4/h15-16H,1,3,5-12H2,2,4H3.
What are the key properties of bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate?
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate has a molecular weight of 428.43 g/mol, XLogP of 1.98, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 118237282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).