but-1-ene;methyl prop-2-eneperoxoate

C8H14O3 — CID 157272796

IUPACbut-1-ene;methyl prop-2-eneperoxoate
SMILESC=CC(=O)OOC.C=CCC
InChIInChI=1S/C4H6O3.C4H8/c1-3-4(5)7-6-2;1-3-4-2/h3H,1H2,2H3;3H,1,4H2,2H3
InChIKeyAYSTYCHWIBZLDN-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.86
Rot. Bonds3

About but-1-ene;methyl prop-2-eneperoxoate

but-1-ene;methyl prop-2-eneperoxoate (PubChem CID 157272796) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is but-1-ene;methyl prop-2-eneperoxoate.

Molecular Properties

Compound Namebut-1-ene;methyl prop-2-eneperoxoate
PubChem CID157272796
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Namebut-1-ene;methyl prop-2-eneperoxoate
SMILESC=CC(=O)OOC.C=CCC
InChIInChI=1S/C4H6O3.C4H8/c1-3-4(5)7-6-2;1-3-4-2/h3H,1H2,2H3;3H,1,4H2,2H3
InChIKeyAYSTYCHWIBZLDN-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethane-1,2-diol;ethene;methyl prop-2-eneperoxoate
CID 173344344
methyl prop-2-eneperoxoate;methyl prop-2-enoate
CID 158304508
carbamic acid;methyl prop-2-eneperoxoate
CID 160528403
ethyl prop-2-eneperoxoate
CID 18352416
bis(methyl prop-2-enoate);propane
CID 160610529
but-1-ene;urea
CID 87757370
acetic acid;but-1-ene
CID 88520349
trimethoxysilyloxymethyl prop-2-eneperoxoate
CID 151754564
3-chloroprop-1-ene;methyl prop-2-enoate
CID 19001181
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
2,3-diethyloxirane;methyl prop-2-enoate
CID 175305773
1-aminopropyl prop-2-enoate;butane
CID 87190109

Frequently Asked Questions

What is the IUPAC name of but-1-ene;methyl prop-2-eneperoxoate?
The IUPAC name of but-1-ene;methyl prop-2-eneperoxoate (CID 157272796) is but-1-ene;methyl prop-2-eneperoxoate.
What is the SMILES notation for but-1-ene;methyl prop-2-eneperoxoate?
The canonical SMILES for but-1-ene;methyl prop-2-eneperoxoate is C=CC(=O)OOC.C=CCC.
What is the InChIKey of but-1-ene;methyl prop-2-eneperoxoate?
The InChIKey is AYSTYCHWIBZLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.C4H8/c1-3-4(5)7-6-2;1-3-4-2/h3H,1H2,2H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;methyl prop-2-eneperoxoate?
but-1-ene;methyl prop-2-eneperoxoate has a molecular weight of 158.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;methyl prop-2-eneperoxoate is sourced from PubChem (CID 157272796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).