ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate

C12H20O5 — CID 10444507

IUPACethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate
SMILESC=C(C(=O)OCC)C(C)OOC1(C)CCCO1
InChIInChI=1S/C12H20O5/c1-5-14-11(13)9(2)10(3)16-17-12(4)7-6-8-15-12/h10H,2,5-8H2,1,3-4H3
InChIKeyAKXCGYOFWZGASL-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate

ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate (PubChem CID 10444507) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate
PubChem CID10444507
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate
SMILESC=C(C(=O)OCC)C(C)OOC1(C)CCCO1
InChIInChI=1S/C12H20O5/c1-5-14-11(13)9(2)10(3)16-17-12(4)7-6-8-15-12/h10H,2,5-8H2,1,3-4H3
InChIKeyAKXCGYOFWZGASL-UHFFFAOYSA-N
XLogP1.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate?
The IUPAC name of ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate (CID 10444507) is ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate.
What is the SMILES notation for ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate?
The canonical SMILES for ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate is C=C(C(=O)OCC)C(C)OOC1(C)CCCO1.
What is the InChIKey of ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate?
The InChIKey is AKXCGYOFWZGASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-14-11(13)9(2)10(3)16-17-12(4)7-6-8-15-12/h10H,2,5-8H2,1,3-4H3.
What are the key properties of ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate?
ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate has a molecular weight of 244.29 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate is sourced from PubChem (CID 10444507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).