2-[(3-tert-butylphenyl)methyl]oxirane

C13H18O — CID 54005410

IUPAC2-[(3-tert-butylphenyl)methyl]oxirane
SMILESCC(C)(C)c1cccc(CC2CO2)c1
InChIInChI=1S/C13H18O/c1-13(2,3)11-6-4-5-10(7-11)8-12-9-14-12/h4-7,12H,8-9H2,1-3H3
InChIKeyJSJYLSYCZOMSIX-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.93
Rot. Bonds2

About 2-[(3-tert-butylphenyl)methyl]oxirane

2-[(3-tert-butylphenyl)methyl]oxirane (PubChem CID 54005410) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-[(3-tert-butylphenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(3-tert-butylphenyl)methyl]oxirane
PubChem CID54005410
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-[(3-tert-butylphenyl)methyl]oxirane
SMILESCC(C)(C)c1cccc(CC2CO2)c1
InChIInChI=1S/C13H18O/c1-13(2,3)11-6-4-5-10(7-11)8-12-9-14-12/h4-7,12H,8-9H2,1-3H3
InChIKeyJSJYLSYCZOMSIX-UHFFFAOYSA-N
XLogP2.93
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[(3-tert-butylphenyl)methyl]oxirane?
The IUPAC name of 2-[(3-tert-butylphenyl)methyl]oxirane (CID 54005410) is 2-[(3-tert-butylphenyl)methyl]oxirane.
What is the SMILES notation for 2-[(3-tert-butylphenyl)methyl]oxirane?
The canonical SMILES for 2-[(3-tert-butylphenyl)methyl]oxirane is CC(C)(C)c1cccc(CC2CO2)c1.
What is the InChIKey of 2-[(3-tert-butylphenyl)methyl]oxirane?
The InChIKey is JSJYLSYCZOMSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-13(2,3)11-6-4-5-10(7-11)8-12-9-14-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 2-[(3-tert-butylphenyl)methyl]oxirane?
2-[(3-tert-butylphenyl)methyl]oxirane has a molecular weight of 190.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butylphenyl)methyl]oxirane is sourced from PubChem (CID 54005410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).