1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol

C11H14O5 — CID 169208694

IUPAC1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol
SMILESOOCC(O)C1OCc2ccccc2CO1
InChIInChI=1S/C11H14O5/c12-10(7-16-13)11-14-5-8-3-1-2-4-9(8)6-15-11/h1-4,10-13H,5-7H2
InChIKeyHIGOWOVRKLAJMP-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.91
Rot. Bonds3

About 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol

1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol (PubChem CID 169208694) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol.

Molecular Properties

Compound Name1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol
PubChem CID169208694
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol
SMILESOOCC(O)C1OCc2ccccc2CO1
InChIInChI=1S/C11H14O5/c12-10(7-16-13)11-14-5-8-3-1-2-4-9(8)6-15-11/h1-4,10-13H,5-7H2
InChIKeyHIGOWOVRKLAJMP-UHFFFAOYSA-N
XLogP0.91
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol?
The IUPAC name of 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol (CID 169208694) is 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol.
What is the SMILES notation for 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol?
The canonical SMILES for 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol is OOCC(O)C1OCc2ccccc2CO1.
What is the InChIKey of 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol?
The InChIKey is HIGOWOVRKLAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c12-10(7-16-13)11-14-5-8-3-1-2-4-9(8)6-15-11/h1-4,10-13H,5-7H2.
What are the key properties of 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol?
1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol has a molecular weight of 226.23 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-2-hydroperoxyethanol is sourced from PubChem (CID 169208694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).