(4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone

C15H20O2 — CID 116826456

IUPAC(4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)C1CO1
InChIInChI=1S/C15H20O2/c1-9-6-11(15(3,4)5)7-10(2)13(9)14(16)12-8-17-12/h6-7,12H,8H2,1-5H3
InChIKeyJGKQMTVUUMUKEZ-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.18
Rot. Bonds2

About (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone

(4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone (PubChem CID 116826456) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone
PubChem CID116826456
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone
SMILESCc1cc(C(C)(C)C)cc(C)c1C(=O)C1CO1
InChIInChI=1S/C15H20O2/c1-9-6-11(15(3,4)5)7-10(2)13(9)14(16)12-8-17-12/h6-7,12H,8H2,1-5H3
InChIKeyJGKQMTVUUMUKEZ-UHFFFAOYSA-N
XLogP3.18
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone (CID 116826456) is (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone is Cc1cc(C(C)(C)C)cc(C)c1C(=O)C1CO1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone?
The InChIKey is JGKQMTVUUMUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-6-11(15(3,4)5)7-10(2)13(9)14(16)12-8-17-12/h6-7,12H,8H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone?
(4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone has a molecular weight of 232.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)-(oxiran-2-yl)methanone is sourced from PubChem (CID 116826456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).