(E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid

C10H14O7 — CID 142765863

IUPAC(E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid
SMILESCC(C)C(=O)OCCOOC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H14O7/c1-7(2)10(14)15-5-6-16-17-9(13)4-3-8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)/b4-3+
InChIKeyFBOWKWZLZCRYAS-ONEGZZNKSA-N
MW246.21 g/mol
LogP0.30
Rot. Bonds7

About (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid

(E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid (PubChem CID 142765863) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid
PubChem CID142765863
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid
SMILESCC(C)C(=O)OCCOOC(=O)/C=C/C(=O)O
InChIInChI=1S/C10H14O7/c1-7(2)10(14)15-5-6-16-17-9(13)4-3-8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)/b4-3+
InChIKeyFBOWKWZLZCRYAS-ONEGZZNKSA-N
XLogP0.30
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
4-oxo-4-(2-propan-2-yloxycarbonyloxyethoxy)but-2-enoic acid
CID 91591713
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
(Z)-4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-oxobut-2-enoic acid
CID 88739197
(E)-4-(3-methylpentoxy)-4-oxobut-2-enoic acid
CID 88825768
2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethyl 2-methylpropanoate
CID 118600993
4-(2-hydroxypropanoyloxy)-4-oxobut-2-enoic acid
CID 154353542
(Z)-4-(12-methyltridecoxy)-4-oxobut-2-enoic acid
CID 156869837
(Z)-4-(9-methyldecoxy)-4-oxobut-2-enoic acid
CID 156869843
(Z)-but-2-enedioic acid;2-methylpropanoic acid
CID 175222424
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
2-(2-iodopropanoyloxy)ethyl 2-methylpropanoate
CID 166970068

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid (CID 142765863) is (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid is CC(C)C(=O)OCCOOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid?
The InChIKey is FBOWKWZLZCRYAS-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14O7/c1-7(2)10(14)15-5-6-16-17-9(13)4-3-8(11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12)/b4-3+.
What are the key properties of (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid?
(E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid has a molecular weight of 246.21 g/mol, XLogP of 0.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2-methylpropanoyloxy)ethylperoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 142765863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).