2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol

C16H16O3 — CID 22718785

IUPAC2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol
SMILESC=C(c1ccc(-c2ccccc2)cc1)C(CO)OO
InChIInChI=1S/C16H16O3/c1-12(16(11-17)19-18)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16-18H,1,11H2
InChIKeyATHBASATHMYYQG-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.22
Rot. Bonds5

About 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol

2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol (PubChem CID 22718785) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol
PubChem CID22718785
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol
SMILESC=C(c1ccc(-c2ccccc2)cc1)C(CO)OO
InChIInChI=1S/C16H16O3/c1-12(16(11-17)19-18)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16-18H,1,11H2
InChIKeyATHBASATHMYYQG-UHFFFAOYSA-N
XLogP3.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol?
The IUPAC name of 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol (CID 22718785) is 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol.
What is the SMILES notation for 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol?
The canonical SMILES for 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol is C=C(c1ccc(-c2ccccc2)cc1)C(CO)OO.
What is the InChIKey of 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol?
The InChIKey is ATHBASATHMYYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-12(16(11-17)19-18)13-7-9-15(10-8-13)14-5-3-2-4-6-14/h2-10,16-18H,1,11H2.
What are the key properties of 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol?
2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol has a molecular weight of 256.30 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroperoxy-3-(4-phenylphenyl)but-3-en-1-ol is sourced from PubChem (CID 22718785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).