ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate

C12H22O5 — CID 10444594

IUPACethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(C)(CC)OC
InChIInChI=1S/C12H22O5/c1-7-12(5,14-6)17-16-10(4)9(3)11(13)15-8-2/h10H,3,7-8H2,1-2,4-6H3
InChIKeyZUEOFHVBMQBRLH-UHFFFAOYSA-N
MW246.30 g/mol
LogP2.21
Rot. Bonds8

About ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate

ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate (PubChem CID 10444594) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate
PubChem CID10444594
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Nameethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(C)(CC)OC
InChIInChI=1S/C12H22O5/c1-7-12(5,14-6)17-16-10(4)9(3)11(13)15-8-2/h10H,3,7-8H2,1-2,4-6H3
InChIKeyZUEOFHVBMQBRLH-UHFFFAOYSA-N
XLogP2.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate (CID 10444594) is ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OOC(C)(CC)OC.
What is the InChIKey of ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate?
The InChIKey is ZUEOFHVBMQBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-7-12(5,14-6)17-16-10(4)9(3)11(13)15-8-2/h10H,3,7-8H2,1-2,4-6H3.
What are the key properties of ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate?
ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate has a molecular weight of 246.30 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxybutan-2-ylperoxy)-2-methylidenebutanoate is sourced from PubChem (CID 10444594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).