[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate

C11H14O7 — CID 140987479

IUPAC[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate
SMILESC/C=C(\C)C(=O)OOC(=O)OOC(=O)/C(C)=C/C
InChIInChI=1S/C11H14O7/c1-5-7(3)9(12)15-17-11(14)18-16-10(13)8(4)6-2/h5-6H,1-4H3/b7-5+,8-6+
InChIKeyHEOSBXGCSIWMPQ-KQQUZDAGSA-N
MW258.23 g/mol
LogP1.99
Rot. Bonds2

About [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate

[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate (PubChem CID 140987479) has the molecular formula C11H14O7 and a molecular weight of 258.23 g/mol. Its IUPAC name is [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate.

Molecular Properties

Compound Name[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate
PubChem CID140987479
Molecular FormulaC11H14O7
Molecular Weight258.23 g/mol
Exact Mass258.07
IUPAC Name[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate
SMILESC/C=C(\C)C(=O)OOC(=O)OOC(=O)/C(C)=C/C
InChIInChI=1S/C11H14O7/c1-5-7(3)9(12)15-17-11(14)18-16-10(13)8(4)6-2/h5-6H,1-4H3/b7-5+,8-6+
InChIKeyHEOSBXGCSIWMPQ-KQQUZDAGSA-N
XLogP1.99
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

prop-2-enyl 2-methylbut-2-eneperoxoate
CID 174471999
dimethylsilyl 2-methylbut-2-enoate
CID 123251992
1-acetyloxyethyl (E)-2-methylbut-2-enoate
CID 87922241
1,2,2-tris(sulfanyl)ethyl 2-methylbut-2-enoate
CID 173491072
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
[2-methyl-3-(2-methylpropanoyloxy)propyl] 2-methylbut-2-enoate
CID 163045211
1-hydroxypropyl 2-methylbut-2-enoate
CID 174401759
(2-methylpropan-2-yl)oxycarbonyl 2-methylbut-2-enoate
CID 175490230
[4-[(E)-2-methylbut-2-enoyl]oxyphenyl] (E)-2-methylbut-2-enoate
CID 73426848
cyano 2-methylbut-2-enoate
CID 154195789
1-[(E)-2-methylbut-2-enoyl]oxyethylphosphonic acid
CID 142670732
ethanamine;methyl 2-methylbut-2-enoate
CID 175288046

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate?
The IUPAC name of [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate (CID 140987479) is [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate.
What is the SMILES notation for [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate?
The canonical SMILES for [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate is C/C=C(\C)C(=O)OOC(=O)OOC(=O)/C(C)=C/C.
What is the InChIKey of [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate?
The InChIKey is HEOSBXGCSIWMPQ-KQQUZDAGSA-N. The full InChI is InChI=1S/C11H14O7/c1-5-7(3)9(12)15-17-11(14)18-16-10(13)8(4)6-2/h5-6H,1-4H3/b7-5+,8-6+.
What are the key properties of [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate?
[(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate has a molecular weight of 258.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylbut-2-enoyl]peroxycarbonyl (E)-2-methylbut-2-eneperoxoate is sourced from PubChem (CID 140987479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).