4-(2-prop-2-enoyloxyethylperoxy)butanoic acid

C9H14O6 — CID 58454450

IUPAC4-(2-prop-2-enoyloxyethylperoxy)butanoic acid
SMILESC=CC(=O)OCCOOCCCC(=O)O
InChIInChI=1S/C9H14O6/c1-2-9(12)13-6-7-15-14-5-3-4-8(10)11/h2H,1,3-7H2,(H,10,11)
InChIKeyXKMYYQAZEVJPCI-UHFFFAOYSA-N
MW218.20 g/mol
LogP0.53
Rot. Bonds9

About 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid

4-(2-prop-2-enoyloxyethylperoxy)butanoic acid (PubChem CID 58454450) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid.

Molecular Properties

Compound Name4-(2-prop-2-enoyloxyethylperoxy)butanoic acid
PubChem CID58454450
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name4-(2-prop-2-enoyloxyethylperoxy)butanoic acid
SMILESC=CC(=O)OCCOOCCCC(=O)O
InChIInChI=1S/C9H14O6/c1-2-9(12)13-6-7-15-14-5-3-4-8(10)11/h2H,1,3-7H2,(H,10,11)
InChIKeyXKMYYQAZEVJPCI-UHFFFAOYSA-N
XLogP0.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid?
The IUPAC name of 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid (CID 58454450) is 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid.
What is the SMILES notation for 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid?
The canonical SMILES for 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid is C=CC(=O)OCCOOCCCC(=O)O.
What is the InChIKey of 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid?
The InChIKey is XKMYYQAZEVJPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-2-9(12)13-6-7-15-14-5-3-4-8(10)11/h2H,1,3-7H2,(H,10,11).
What are the key properties of 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid?
4-(2-prop-2-enoyloxyethylperoxy)butanoic acid has a molecular weight of 218.20 g/mol, XLogP of 0.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-prop-2-enoyloxyethylperoxy)butanoic acid is sourced from PubChem (CID 58454450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).