3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one

C15H20O2 — CID 86227481

IUPAC3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one
SMILESCC(C)(C)C1OC1CCC(=O)c1ccccc1
InChIInChI=1S/C15H20O2/c1-15(2,3)14-13(17-14)10-9-12(16)11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3
InChIKeyIIFVZCVKVQLVCT-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.46
Rot. Bonds4

About 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one

3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one (PubChem CID 86227481) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one
PubChem CID86227481
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one
SMILESCC(C)(C)C1OC1CCC(=O)c1ccccc1
InChIInChI=1S/C15H20O2/c1-15(2,3)14-13(17-14)10-9-12(16)11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3
InChIKeyIIFVZCVKVQLVCT-UHFFFAOYSA-N
XLogP3.46
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[(2R,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 13215527
1-phenyl-3-[(2S,3R)-3-phenyloxiran-2-yl]propan-1-one
CID 11184316
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
3-(1,3-dioxolan-2-yl)-1-phenylpropan-1-one
CID 2758705
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
1-phenylbutan-1-one
CID 10315
N-ethyl-4-[3-(3-phenyloxiran-2-yl)propanoyl]benzamide
CID 163689243
3-(3,5-dimethylcyclohexyl)-1-phenylpropan-1-one
CID 64729150
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
1-phenylbutan-1-one;hydrobromide
CID 139638507
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one?
The IUPAC name of 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one (CID 86227481) is 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one?
The canonical SMILES for 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one is CC(C)(C)C1OC1CCC(=O)c1ccccc1.
What is the InChIKey of 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one?
The InChIKey is IIFVZCVKVQLVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-15(2,3)14-13(17-14)10-9-12(16)11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3.
What are the key properties of 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one?
3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one has a molecular weight of 232.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyloxiran-2-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 86227481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).