but-2-enoic acid;2-tert-butylperoxy-2-methylpropane

C12H24O4 — CID 162086796

IUPACbut-2-enoic acid;2-tert-butylperoxy-2-methylpropane
SMILESCC(C)(C)OOC(C)(C)C.CC=CC(=O)O
InChIInChI=1S/C8H18O2.C4H6O2/c1-7(2,3)9-10-8(4,5)6;1-2-3-4(5)6/h1-6H3;2-3H,1H3,(H,5,6)
InChIKeyZDBNULRMNNNPCR-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.18
Rot. Bonds2

About but-2-enoic acid;2-tert-butylperoxy-2-methylpropane

but-2-enoic acid;2-tert-butylperoxy-2-methylpropane (PubChem CID 162086796) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is but-2-enoic acid;2-tert-butylperoxy-2-methylpropane.

Molecular Properties

Compound Namebut-2-enoic acid;2-tert-butylperoxy-2-methylpropane
PubChem CID162086796
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Namebut-2-enoic acid;2-tert-butylperoxy-2-methylpropane
SMILESCC(C)(C)OOC(C)(C)C.CC=CC(=O)O
InChIInChI=1S/C8H18O2.C4H6O2/c1-7(2,3)9-10-8(4,5)6;1-2-3-4(5)6/h1-6H3;2-3H,1H3,(H,5,6)
InChIKeyZDBNULRMNNNPCR-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 but-2-enoic acid;2-tert-butylperoxy-2-methylpropane 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

(E)-but-2-enoic acid
CID 637090
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
but-2-enoic acid;formic acid
CID 53399155
(Z)-but-2-enedioic acid;2-hydroperoxy-2-methylpropane
CID 162307611
but-2-enoic acid;N-methylmethanamine;hydrochloride
CID 173091669
but-2-enoic acid;ethane-1,2-diol;phosphoric acid
CID 172767718
4-oxohepta-2,5-dienoic acid
CID 54093333
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
1-aminoethanol;(E)-but-2-enoic acid
CID 87299473

Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;2-tert-butylperoxy-2-methylpropane?
The IUPAC name of but-2-enoic acid;2-tert-butylperoxy-2-methylpropane (CID 162086796) is but-2-enoic acid;2-tert-butylperoxy-2-methylpropane.
What is the SMILES notation for but-2-enoic acid;2-tert-butylperoxy-2-methylpropane?
The canonical SMILES for but-2-enoic acid;2-tert-butylperoxy-2-methylpropane is CC(C)(C)OOC(C)(C)C.CC=CC(=O)O.
What is the InChIKey of but-2-enoic acid;2-tert-butylperoxy-2-methylpropane?
The InChIKey is ZDBNULRMNNNPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H6O2/c1-7(2,3)9-10-8(4,5)6;1-2-3-4(5)6/h1-6H3;2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;2-tert-butylperoxy-2-methylpropane?
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane has a molecular weight of 232.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;2-tert-butylperoxy-2-methylpropane is sourced from PubChem (CID 162086796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).