(5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol

C13H16N2O2 — CID 825336

IUPAC(5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol
SMILESCC(C)=CCN1N=C(c2ccccc2)[C@@H](O)O1
InChIInChI=1S/C13H16N2O2/c1-10(2)8-9-15-14-12(13(16)17-15)11-6-4-3-5-7-11/h3-8,13,16H,9H2,1-2H3/t13-/m0/s1
InChIKeyXPVTXVIZMFCAHR-ZDUSSCGKSA-N
MW232.28 g/mol
LogP1.92
Rot. Bonds3

About (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol

(5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol (PubChem CID 825336) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol.

Molecular Properties

Compound Name(5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol
PubChem CID825336
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol
SMILESCC(C)=CCN1N=C(c2ccccc2)[C@@H](O)O1
InChIInChI=1S/C13H16N2O2/c1-10(2)8-9-15-14-12(13(16)17-15)11-6-4-3-5-7-11/h3-8,13,16H,9H2,1-2H3/t13-/m0/s1
InChIKeyXPVTXVIZMFCAHR-ZDUSSCGKSA-N
XLogP1.92
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol?
The IUPAC name of (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol (CID 825336) is (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol.
What is the SMILES notation for (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol?
The canonical SMILES for (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol is CC(C)=CCN1N=C(c2ccccc2)[C@@H](O)O1.
What is the InChIKey of (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol?
The InChIKey is XPVTXVIZMFCAHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(2)8-9-15-14-12(13(16)17-15)11-6-4-3-5-7-11/h3-8,13,16H,9H2,1-2H3/t13-/m0/s1.
What are the key properties of (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol?
(5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol has a molecular weight of 232.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-(3-methylbut-2-enyl)-4-phenyl-5H-oxadiazol-5-ol is sourced from PubChem (CID 825336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).