prop-1-en-2-yl 2-methylprop-2-eneperoxoate

C7H10O3 — CID 175421471

IUPACprop-1-en-2-yl 2-methylprop-2-eneperoxoate
SMILESC=C(C)OOC(=O)C(=C)C
InChIInChI=1S/C7H10O3/c1-5(2)7(8)10-9-6(3)4/h1,3H2,2,4H3
InChIKeyYNTZZAYSFQXMLA-UHFFFAOYSA-N
MW142.15 g/mol
LogP1.57
Rot. Bonds3

About prop-1-en-2-yl 2-methylprop-2-eneperoxoate

prop-1-en-2-yl 2-methylprop-2-eneperoxoate (PubChem CID 175421471) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is prop-1-en-2-yl 2-methylprop-2-eneperoxoate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-methylprop-2-eneperoxoate
PubChem CID175421471
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Nameprop-1-en-2-yl 2-methylprop-2-eneperoxoate
SMILESC=C(C)OOC(=O)C(=C)C
InChIInChI=1S/C7H10O3/c1-5(2)7(8)10-9-6(3)4/h1,3H2,2,4H3
InChIKeyYNTZZAYSFQXMLA-UHFFFAOYSA-N
XLogP1.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-methylprop-2-enoylperoxy)-2-oxoacetyl] 2-methylprop-2-enoate
CID 87083880
acetyl 2-methylprop-2-eneperoxoate;phosphoric acid
CID 88670012
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
bis(2-methylprop-2-enoic acid);2-methylprop-2-enoylperoxycarbonyl 2-methylprop-2-enoate
CID 87087130
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
tert-butyl 2-methylprop-2-eneperoxoate
CID 14092181
ethylcarbamoyl 2-methylprop-2-eneperoxoate
CID 87088549
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-methylprop-2-enoyl (2E,4E)-hexa-2,4-dieneperoxoate
CID 141038339
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-methylprop-2-eneperoxoate?
The IUPAC name of prop-1-en-2-yl 2-methylprop-2-eneperoxoate (CID 175421471) is prop-1-en-2-yl 2-methylprop-2-eneperoxoate.
What is the SMILES notation for prop-1-en-2-yl 2-methylprop-2-eneperoxoate?
The canonical SMILES for prop-1-en-2-yl 2-methylprop-2-eneperoxoate is C=C(C)OOC(=O)C(=C)C.
What is the InChIKey of prop-1-en-2-yl 2-methylprop-2-eneperoxoate?
The InChIKey is YNTZZAYSFQXMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-5(2)7(8)10-9-6(3)4/h1,3H2,2,4H3.
What are the key properties of prop-1-en-2-yl 2-methylprop-2-eneperoxoate?
prop-1-en-2-yl 2-methylprop-2-eneperoxoate has a molecular weight of 142.15 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-methylprop-2-eneperoxoate is sourced from PubChem (CID 175421471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).