ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate

C13H24O5 — CID 10956298

IUPACethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(C)OCCCC
InChIInChI=1S/C13H24O5/c1-6-8-9-16-12(5)18-17-11(4)10(3)13(14)15-7-2/h11-12H,3,6-9H2,1-2,4-5H3
InChIKeyYPIXDXZCMLFSAO-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.61
Rot. Bonds10

About ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate

ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate (PubChem CID 10956298) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate
PubChem CID10956298
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(C)OCCCC
InChIInChI=1S/C13H24O5/c1-6-8-9-16-12(5)18-17-11(4)10(3)13(14)15-7-2/h11-12H,3,6-9H2,1-2,4-5H3
InChIKeyYPIXDXZCMLFSAO-UHFFFAOYSA-N
XLogP2.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate (CID 10956298) is ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OOC(C)OCCCC.
What is the InChIKey of ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate?
The InChIKey is YPIXDXZCMLFSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-6-8-9-16-12(5)18-17-11(4)10(3)13(14)15-7-2/h11-12H,3,6-9H2,1-2,4-5H3.
What are the key properties of ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate?
ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate has a molecular weight of 260.33 g/mol, XLogP of 2.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-butoxyethylperoxy)-2-methylidenebutanoate is sourced from PubChem (CID 10956298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).