5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole

C16H21NO — CID 23348019

IUPAC5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole
SMILESC=CC(C)(C)CC1=NCC(Cc2ccccc2)O1
InChIInChI=1S/C16H21NO/c1-4-16(2,3)11-15-17-12-14(18-15)10-13-8-6-5-7-9-13/h4-9,14H,1,10-12H2,2-3H3
InChIKeyIEHZVMAEFWATQK-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.63
Rot. Bonds5

About 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole

5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole (PubChem CID 23348019) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole
PubChem CID23348019
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole
SMILESC=CC(C)(C)CC1=NCC(Cc2ccccc2)O1
InChIInChI=1S/C16H21NO/c1-4-16(2,3)11-15-17-12-14(18-15)10-13-8-6-5-7-9-13/h4-9,14H,1,10-12H2,2-3H3
InChIKeyIEHZVMAEFWATQK-UHFFFAOYSA-N
XLogP3.63
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole (CID 23348019) is 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole is C=CC(C)(C)CC1=NCC(Cc2ccccc2)O1.
What is the InChIKey of 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is IEHZVMAEFWATQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-16(2,3)11-15-17-12-14(18-15)10-13-8-6-5-7-9-13/h4-9,14H,1,10-12H2,2-3H3.
What are the key properties of 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole?
5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 243.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(2,2-dimethylbut-3-enyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 23348019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).