1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate

C23H38O11 — CID 88506135

IUPAC1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
SMILESCCC(C)(C)OO/C=C(\C)C(=O)OC(C)OC(=O)OC(C)OC(=O)/C(C)=C/OOC(C)(C)CC
InChIInChI=1S/C23H38O11/c1-11-22(7,8)33-27-13-15(3)19(24)29-17(5)31-21(26)32-18(6)30-20(25)16(4)14-28-34-23(9,10)12-2/h13-14,17-18H,11-12H2,1-10H3/b15-13+,16-14+
InChIKeyOMSORZPXOAVJMH-WXUKJITCSA-N
MW490.55 g/mol
LogP5.00
Rot. Bonds14

About 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate

1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate (PubChem CID 88506135) has the molecular formula C23H38O11 and a molecular weight of 490.55 g/mol. Its IUPAC name is 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate.

Molecular Properties

Compound Name1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
PubChem CID88506135
Molecular FormulaC23H38O11
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC Name1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
SMILESCCC(C)(C)OO/C=C(\C)C(=O)OC(C)OC(=O)OC(C)OC(=O)/C(C)=C/OOC(C)(C)CC
InChIInChI=1S/C23H38O11/c1-11-22(7,8)33-27-13-15(3)19(24)29-17(5)31-21(26)32-18(6)30-20(25)16(4)14-28-34-23(9,10)12-2/h13-14,17-18H,11-12H2,1-10H3/b15-13+,16-14+
InChIKeyOMSORZPXOAVJMH-WXUKJITCSA-N
XLogP5.00
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'}

Analyze 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate with MolForge

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Related Compounds

1-oxopropan-2-yloxycarbonyl 2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 54564797
2-[2-[(E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoyl]oxypropan-2-yloxycarbonyloxy]propan-2-yl (E)-2-methyl-3-(2,3,3-trimethylpentan-2-ylperoxy)prop-2-enoate
CID 139915945
2-methylbutan-2-yloxy formate
CID 91293053
2-ethoxyethoxycarbonyl 2-methyl-3-(2-methylpentan-2-ylperoxy)prop-2-eneperoxoate
CID 159820544
1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate
CID 87518463
1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
1-[1-(1-carboxyoxyethoxy)ethoxy]ethyl 2-(2-methylbutan-2-ylperoxy)prop-2-enoate
CID 175073229
carboxyoxymethyl 3-tert-butylperoxy-2-methylprop-2-enoate
CID 173078682
2-methylbutan-2-yl 2-methylpropaneperoxoate
CID 54000649
1-ethoxycarbonyloxyethyl 2,2-dimethylpropanoate
CID 89402327
1-[(2-methylpropan-2-yl)oxyperoxycarbonyloxy]ethyl 2-methylprop-2-enoate
CID 88597969
3-[1-(2-methylbutan-2-yloxy)ethoxycarbonyl]but-3-enoic acid
CID 139841807

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The IUPAC name of 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate (CID 88506135) is 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate.
What is the SMILES notation for 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The canonical SMILES for 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate is CCC(C)(C)OO/C=C(\C)C(=O)OC(C)OC(=O)OC(C)OC(=O)/C(C)=C/OOC(C)(C)CC.
What is the InChIKey of 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate?
The InChIKey is OMSORZPXOAVJMH-WXUKJITCSA-N. The full InChI is InChI=1S/C23H38O11/c1-11-22(7,8)33-27-13-15(3)19(24)29-17(5)31-21(26)32-18(6)30-20(25)16(4)14-28-34-23(9,10)12-2/h13-14,17-18H,11-12H2,1-10H3/b15-13+,16-14+.
What are the key properties of 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate?
1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate has a molecular weight of 490.55 g/mol, XLogP of 5.00, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoyl]oxyethoxycarbonyloxy]ethyl (E)-2-methyl-3-(2-methylbutan-2-ylperoxy)prop-2-enoate is sourced from PubChem (CID 88506135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).