[but-3-en-2-yloxy(hydroperoxy)methyl]benzene

C11H14O3 — CID 10535811

IUPAC[but-3-en-2-yloxy(hydroperoxy)methyl]benzene
SMILESC=CC(C)OC(OO)c1ccccc1
InChIInChI=1S/C11H14O3/c1-3-9(2)13-11(14-12)10-7-5-4-6-8-10/h3-9,11-12H,1H2,2H3
InChIKeyAMKAIIVHGWSDBZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.77
Rot. Bonds5

About [but-3-en-2-yloxy(hydroperoxy)methyl]benzene

[but-3-en-2-yloxy(hydroperoxy)methyl]benzene (PubChem CID 10535811) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is [but-3-en-2-yloxy(hydroperoxy)methyl]benzene.

Molecular Properties

Compound Name[but-3-en-2-yloxy(hydroperoxy)methyl]benzene
PubChem CID10535811
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name[but-3-en-2-yloxy(hydroperoxy)methyl]benzene
SMILESC=CC(C)OC(OO)c1ccccc1
InChIInChI=1S/C11H14O3/c1-3-9(2)13-11(14-12)10-7-5-4-6-8-10/h3-9,11-12H,1H2,2H3
InChIKeyAMKAIIVHGWSDBZ-UHFFFAOYSA-N
XLogP2.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [but-3-en-2-yloxy(hydroperoxy)methyl]benzene?
The IUPAC name of [but-3-en-2-yloxy(hydroperoxy)methyl]benzene (CID 10535811) is [but-3-en-2-yloxy(hydroperoxy)methyl]benzene.
What is the SMILES notation for [but-3-en-2-yloxy(hydroperoxy)methyl]benzene?
The canonical SMILES for [but-3-en-2-yloxy(hydroperoxy)methyl]benzene is C=CC(C)OC(OO)c1ccccc1.
What is the InChIKey of [but-3-en-2-yloxy(hydroperoxy)methyl]benzene?
The InChIKey is AMKAIIVHGWSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-3-9(2)13-11(14-12)10-7-5-4-6-8-10/h3-9,11-12H,1H2,2H3.
What are the key properties of [but-3-en-2-yloxy(hydroperoxy)methyl]benzene?
[but-3-en-2-yloxy(hydroperoxy)methyl]benzene has a molecular weight of 194.23 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [but-3-en-2-yloxy(hydroperoxy)methyl]benzene is sourced from PubChem (CID 10535811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).