2-tert-butylperoxy-3-ethylbut-2-enedioic acid

C10H16O6 — CID 54159207

IUPAC2-tert-butylperoxy-3-ethylbut-2-enedioic acid
SMILESCCC(C(=O)O)=C(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C10H16O6/c1-5-6(8(11)12)7(9(13)14)15-16-10(2,3)4/h5H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyONGACQAMDILDEP-UHFFFAOYSA-N
MW232.23 g/mol
LogP1.57
Rot. Bonds5

About 2-tert-butylperoxy-3-ethylbut-2-enedioic acid

2-tert-butylperoxy-3-ethylbut-2-enedioic acid (PubChem CID 54159207) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 2-tert-butylperoxy-3-ethylbut-2-enedioic acid.

Molecular Properties

Compound Name2-tert-butylperoxy-3-ethylbut-2-enedioic acid
PubChem CID54159207
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name2-tert-butylperoxy-3-ethylbut-2-enedioic acid
SMILESCCC(C(=O)O)=C(OOC(C)(C)C)C(=O)O
InChIInChI=1S/C10H16O6/c1-5-6(8(11)12)7(9(13)14)15-16-10(2,3)4/h5H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyONGACQAMDILDEP-UHFFFAOYSA-N
XLogP1.57
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 2-tert-butylperoxy-3-ethylbut-2-enedioic acid?
The IUPAC name of 2-tert-butylperoxy-3-ethylbut-2-enedioic acid (CID 54159207) is 2-tert-butylperoxy-3-ethylbut-2-enedioic acid.
What is the SMILES notation for 2-tert-butylperoxy-3-ethylbut-2-enedioic acid?
The canonical SMILES for 2-tert-butylperoxy-3-ethylbut-2-enedioic acid is CCC(C(=O)O)=C(OOC(C)(C)C)C(=O)O.
What is the InChIKey of 2-tert-butylperoxy-3-ethylbut-2-enedioic acid?
The InChIKey is ONGACQAMDILDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-5-6(8(11)12)7(9(13)14)15-16-10(2,3)4/h5H2,1-4H3,(H,11,12)(H,13,14).
What are the key properties of 2-tert-butylperoxy-3-ethylbut-2-enedioic acid?
2-tert-butylperoxy-3-ethylbut-2-enedioic acid has a molecular weight of 232.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylperoxy-3-ethylbut-2-enedioic acid is sourced from PubChem (CID 54159207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).