2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate

C10H12O4 — CID 141038339

IUPAC2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate
SMILESC=C(C)C(=O)OOC(=O)/C=C/C=C/C
InChIInChI=1S/C10H12O4/c1-4-5-6-7-9(11)13-14-10(12)8(2)3/h4-7H,2H2,1,3H3/b5-4+,7-6+
InChIKeyFRDAQPBTVFFTNO-YTXTXJHMSA-N
MW196.20 g/mol
LogP1.70
Rot. Bonds3

About 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate

2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate (PubChem CID 141038339) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate.

Molecular Properties

Compound Name2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate
PubChem CID141038339
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate
SMILESC=C(C)C(=O)OOC(=O)/C=C/C=C/C
InChIInChI=1S/C10H12O4/c1-4-5-6-7-9(11)13-14-10(12)8(2)3/h4-7H,2H2,1,3H3/b5-4+,7-6+
InChIKeyFRDAQPBTVFFTNO-YTXTXJHMSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

potassium;sodium;[(2E,4E)-hexa-2,4-dienoyl] (2E,4E)-hexa-2,4-dieneperoxoate;hydride
CID 173044969
prop-1-en-2-yl 2-methylprop-2-eneperoxoate
CID 175421471
2-hexa-2,4-dienoyloxyethyl hexa-2,4-dienoate
CID 54422088
potassium;hydride;methyl (2E,4E)-hexa-2,4-dienoate
CID 173249378
potassium;(2E,4E)-hexa-2,4-dieneperoxoic acid;hydride
CID 174428854
2-methylhepta-1,3,5-triene
CID 54571604
(3Z)-hepta-3,5-dien-2-one
CID 123850748
(3Z,5E)-hepta-3,5-dien-2-one
CID 12524557
[2-(2-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
[(1E)-buta-1,3-dienyl] (2E,4E)-hexa-2,4-dienoate
CID 134872844
carboxy (2E,4E)-hexa-2,4-dienoate;cerium
CID 175593072
(3Z,5Z)-N-methoxy-2-methylidenehepta-3,5-dienamide
CID 170032063

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate?
The IUPAC name of 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate (CID 141038339) is 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate.
What is the SMILES notation for 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate?
The canonical SMILES for 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate is C=C(C)C(=O)OOC(=O)/C=C/C=C/C.
What is the InChIKey of 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate?
The InChIKey is FRDAQPBTVFFTNO-YTXTXJHMSA-N. The full InChI is InChI=1S/C10H12O4/c1-4-5-6-7-9(11)13-14-10(12)8(2)3/h4-7H,2H2,1,3H3/b5-4+,7-6+.
What are the key properties of 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate?
2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate has a molecular weight of 196.20 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate is sourced from PubChem (CID 141038339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).