ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate

C13H24O5 — CID 10355245

IUPACethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(C)(OC)C(C)C
InChIInChI=1S/C13H24O5/c1-8-16-12(14)10(4)11(5)17-18-13(6,15-7)9(2)3/h9,11H,4,8H2,1-3,5-7H3
InChIKeyBJNLLIFZDAZNIH-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.46
Rot. Bonds8

About ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate

ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate (PubChem CID 10355245) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate
PubChem CID10355245
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nameethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)OOC(C)(OC)C(C)C
InChIInChI=1S/C13H24O5/c1-8-16-12(14)10(4)11(5)17-18-13(6,15-7)9(2)3/h9,11H,4,8H2,1-3,5-7H3
InChIKeyBJNLLIFZDAZNIH-UHFFFAOYSA-N
XLogP2.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.46
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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Related Compounds

ethyl 2-methylidene-3-(oxolan-2-ylperoxy)butanoate
CID 10242942
ethyl 3-[4-(3-ethoxycarbonylbut-3-en-2-yloxy)butoxy]-2-methylidenebutanoate
CID 22894432
ethyl 3-ethenoxy-2-methylidenebutanoate
CID 139891834
ethyl 3-[3-(3-ethoxycarbonylbut-3-en-2-yloxy)propoxy]-2-methylidenebutanoate
CID 23524670
ethyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 11094746
ethyl 3-(1-methylcyclopentyl)peroxy-2-methylidenebutanoate
CID 11139294
ethyl 3-(1-cyanoethoxy)-2-methylidenebutanoate
CID 20536722
ethyl 2-[(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 101472446
ethyl 2-butan-2-ylperoxycarbonylprop-2-enoate
CID 118588384
2-(2-ethoxycarbonyloxypropan-2-yloxy)propan-2-yl 2-methylprop-2-enoate
CID 174325066
3-O-[3-(2-ethoxycarbonylprop-2-enoyloxy)-2-methylpropyl] 1-O-ethyl 2-methylidenepropanedioate
CID 155375651
ethoxy-diethyl-(2-methoxy-3-methylbutan-2-yl)oxysilane
CID 174637611

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate?
The IUPAC name of ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate (CID 10355245) is ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)OOC(C)(OC)C(C)C.
What is the InChIKey of ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate?
The InChIKey is BJNLLIFZDAZNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-8-16-12(14)10(4)11(5)17-18-13(6,15-7)9(2)3/h9,11H,4,8H2,1-3,5-7H3.
What are the key properties of ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate?
ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate has a molecular weight of 260.33 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxy-3-methylbutan-2-yl)peroxy-2-methylidenebutanoate is sourced from PubChem (CID 10355245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).