4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid

C10H14O7 — CID 87506668

IUPAC4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
SMILESC=C(C)C(=O)OOCCOC(=O)CCC(=O)O
InChIInChI=1S/C10H14O7/c1-7(2)10(14)17-16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3,(H,11,12)
InChIKeyIJNNBZSAGOYFQA-UHFFFAOYSA-N
MW246.21 g/mol
LogP0.45
Rot. Bonds8

About 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid

4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid (PubChem CID 87506668) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
PubChem CID87506668
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid
SMILESC=C(C)C(=O)OOCCOC(=O)CCC(=O)O
InChIInChI=1S/C10H14O7/c1-7(2)10(14)17-16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3,(H,11,12)
InChIKeyIJNNBZSAGOYFQA-UHFFFAOYSA-N
XLogP0.45
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 50.45
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

2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid
CID 87071553
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
6-[8-(2-methylprop-2-enoyloxy)octoxy]-6-oxohexanoic acid
CID 155658741
6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoylperoxy]hexanoic acid
CID 88979296
4-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butoxy]-4-oxobutanoic acid
CID 87260744
4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
CID 87223612
2-(2-methylprop-2-enoylperoxy)ethyl 2-acetamido-2-aminoacetate
CID 18175371
bis[2-(2-methylprop-2-enoylperoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 118237282
butanedioic acid;bis(ethyl 2-methylprop-2-enoate)
CID 22400036

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid (CID 87506668) is 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid is C=C(C)C(=O)OOCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid?
The InChIKey is IJNNBZSAGOYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7/c1-7(2)10(14)17-16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3,(H,11,12).
What are the key properties of 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid?
4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid has a molecular weight of 246.21 g/mol, XLogP of 0.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoylperoxy)ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 87506668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).