(E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid

C12H20O6 — CID 87719419

IUPAC(E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid
SMILESCC(C)(C)OOCC(C)(C)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C12H20O6/c1-11(2,3)18-17-7-12(4,5)8(10(15)16)6-9(13)14/h6H,7H2,1-5H3,(H,13,14)(H,15,16)/b8-6-
InChIKeyDHMDRYFYIOUVCF-VURMDHGXSA-N
MW260.29 g/mol
LogP1.85
Rot. Bonds6

About (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid

(E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid (PubChem CID 87719419) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid
PubChem CID87719419
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid
SMILESCC(C)(C)OOCC(C)(C)/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C12H20O6/c1-11(2,3)18-17-7-12(4,5)8(10(15)16)6-9(13)14/h6H,7H2,1-5H3,(H,13,14)(H,15,16)/b8-6-
InChIKeyDHMDRYFYIOUVCF-VURMDHGXSA-N
XLogP1.85
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
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'}

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Related Compounds

(E)-2-(1,1-dihydroxyethyl)but-2-enedioic acid
CID 87446125
ethyl 4-tert-butylperoxy-3,3-dimethyl-2-methylidenebutanoate
CID 101372093
(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
CID 150717548
2-[(2-methylpropan-2-yl)oxy]but-2-enedioic acid
CID 73457546
3-tert-butylperoxy-2-oxopropanoate
CID 19431105
ethyl (Z)-2-(tert-butylperoxymethyl)but-2-enoate
CID 10013558
acetic acid;ethyl 2-tert-butylperoxyacetate
CID 175062374
4-(12-tert-butylperoxydodecoxy)-4-oxobut-2-enoic acid
CID 54273255
2-methyl-2-prop-2-enylperoxypropane
CID 13462609
but-2-enoic acid;2-tert-butylperoxy-2-methylpropane
CID 162086796
(E)-4,4,4-trifluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]but-2-enoic acid
CID 87476781
2-(1-tert-butylperoxypropylidene)butanedioic acid
CID 154166047

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid?
The IUPAC name of (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid (CID 87719419) is (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid is CC(C)(C)OOCC(C)(C)/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid?
The InChIKey is DHMDRYFYIOUVCF-VURMDHGXSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2,3)18-17-7-12(4,5)8(10(15)16)6-9(13)14/h6H,7H2,1-5H3,(H,13,14)(H,15,16)/b8-6-.
What are the key properties of (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid?
(E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid has a molecular weight of 260.29 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-tert-butylperoxy-2-methylpropan-2-yl)but-2-enedioic acid is sourced from PubChem (CID 87719419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).