2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate

C11H16O7 — CID 175863473

IUPAC2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate
SMILESC=CC(=O)OOC(=O)CCC(=O)OCC(O)CC
InChIInChI=1S/C11H16O7/c1-3-8(12)7-16-10(14)5-6-11(15)18-17-9(13)4-2/h4,8,12H,2-3,5-7H2,1H3
InChIKeyGSNCQYQZHLNIOU-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.27
Rot. Bonds7

About 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate

2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate (PubChem CID 175863473) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate.

Molecular Properties

Compound Name2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate
PubChem CID175863473
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate
SMILESC=CC(=O)OOC(=O)CCC(=O)OCC(O)CC
InChIInChI=1S/C11H16O7/c1-3-8(12)7-16-10(14)5-6-11(15)18-17-9(13)4-2/h4,8,12H,2-3,5-7H2,1H3
InChIKeyGSNCQYQZHLNIOU-UHFFFAOYSA-N
XLogP0.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate?
The IUPAC name of 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate (CID 175863473) is 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate.
What is the SMILES notation for 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate?
The canonical SMILES for 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate is C=CC(=O)OOC(=O)CCC(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate?
The InChIKey is GSNCQYQZHLNIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7/c1-3-8(12)7-16-10(14)5-6-11(15)18-17-9(13)4-2/h4,8,12H,2-3,5-7H2,1H3.
What are the key properties of 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate?
2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate has a molecular weight of 260.24 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate is sourced from PubChem (CID 175863473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).