ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate

C11H18O5 — CID 10242942

IUPACethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate
SMILESC=C(C(=O)OCC)C(C)OOC1CCCO1
InChIInChI=1S/C11H18O5/c1-4-13-11(12)8(2)9(3)15-16-10-6-5-7-14-10/h9-10H,2,4-7H2,1,3H3
InChIKeyFQFCUEUWKMFIFE-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.58
Rot. Bonds6

About ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate

ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate (PubChem CID 10242942) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate
PubChem CID10242942
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Nameethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate
SMILESC=C(C(=O)OCC)C(C)OOC1CCCO1
InChIInChI=1S/C11H18O5/c1-4-13-11(12)8(2)9(3)15-16-10-6-5-7-14-10/h9-10H,2,4-7H2,1,3H3
InChIKeyFQFCUEUWKMFIFE-UHFFFAOYSA-N
XLogP1.58
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.58
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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Related Compounds

Ethyl 3-tert-butylperoxy-2-methylidenebutanoate
CID 14979661
Methyl 3-(1-methoxyprop-2-enoxy)-2-methylidenebutanoate
CID 11217883
Ethyl 2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonyloxy]butanoate
CID 44178474
Ethyl 2-methylidene-3-(oxan-2-ylperoxy)butanoate
CID 10037463
Ethyl 3-(2-methoxypropan-2-ylperoxy)-2-methylidenebutanoate
CID 10376626
Ethyl 3-(1-methoxycyclopentyl)peroxy-2-methylidenebutanoate
CID 10400284
Ethyl 3-(1-methoxypropylperoxy)-2-methylidenebutanoate
CID 10443931
Ethyl 2-methylidene-3-(2-methyloxolan-2-yl)peroxybutanoate
CID 10444507
Ethyl 3-(1-methoxy-2-methylpropyl)peroxy-2-methylidenebutanoate
CID 10444593
Ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate
CID 10444594
Ethyl 3-(1-methoxy-2,2-dimethylpropyl)peroxy-2-methylidenebutanoate
CID 10467791
Ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate
CID 10956298

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate?
The IUPAC name of ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate (CID 10242942) is ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate.
What is the SMILES notation for ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate?
The canonical SMILES for ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate is C=C(C(=O)OCC)C(C)OOC1CCCO1.
What is the InChIKey of ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate?
The InChIKey is FQFCUEUWKMFIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-13-11(12)8(2)9(3)15-16-10-6-5-7-14-10/h9-10H,2,4-7H2,1,3H3.
What are the key properties of ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate?
ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate has a molecular weight of 230.26 g/mol, XLogP of 1.58, 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-(oxolan-2-ylperoxy)butanoate is sourced from PubChem (CID 10242942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).