ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate

C13H24O4 — CID 101372093

IUPACethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)(C)COOC(C)(C)C
InChIInChI=1S/C13H24O4/c1-8-15-11(14)10(2)13(6,7)9-16-17-12(3,4)5/h2,8-9H2,1,3-7H3
InChIKeyCVMWUQQYPLIORL-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.88
Rot. Bonds6

About ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate

ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate (PubChem CID 101372093) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate
PubChem CID101372093
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nameethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(C)(C)COOC(C)(C)C
InChIInChI=1S/C13H24O4/c1-8-15-11(14)10(2)13(6,7)9-16-17-12(3,4)5/h2,8-9H2,1,3-7H3
InChIKeyCVMWUQQYPLIORL-UHFFFAOYSA-N
XLogP2.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
CID 10013558
ethyl 3-methyl-3-(methylamino)-2-methylidenebutanoate
CID 141256039
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 15040536
4-O-ethyl 1-O-methyl 2-acetyl-2-methyl-3-methylidenebutanedioate
CID 177401151
acetic acid;ethyl 2-tert-butylperoxyacetate
CID 175062374
ethyl 2-methylprop-2-enoate
CID 130475774
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl carbamate;bis(2-methylprop-1-ene)
CID 159122273
ethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]prop-2-enoate
CID 112586950
ethyl 2-(hydroxymethyl)prop-2-enoate;phosphoric acid
CID 87318044
ethyl 2-[(2-bromo-2-methylpropoxy)methyl]prop-2-enoate
CID 141483564
(E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid
CID 87719419

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate (CID 101372093) is ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)OCC)C(C)(C)COOC(C)(C)C.
What is the InChIKey of ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is CVMWUQQYPLIORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-8-15-11(14)10(2)13(6,7)9-16-17-12(3,4)5/h2,8-9H2,1,3-7H3.
What are the key properties of ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate?
ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 244.33 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 101372093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).