2-[1-(4-methylphenyl)propan-2-yl]oxirane

C12H16O — CID 20675805

IUPAC2-[1-(4-methylphenyl)propan-2-yl]oxirane
SMILESCc1ccc(CC(C)C2CO2)cc1
InChIInChI=1S/C12H16O/c1-9-3-5-11(6-4-9)7-10(2)12-8-13-12/h3-6,10,12H,7-8H2,1-2H3
InChIKeyGOPJSZZPKFMIDC-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.57
Rot. Bonds3

About 2-[1-(4-methylphenyl)propan-2-yl]oxirane

2-[1-(4-methylphenyl)propan-2-yl]oxirane (PubChem CID 20675805) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)propan-2-yl]oxirane.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)propan-2-yl]oxirane
PubChem CID20675805
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-[1-(4-methylphenyl)propan-2-yl]oxirane
SMILESCc1ccc(CC(C)C2CO2)cc1
InChIInChI=1S/C12H16O/c1-9-3-5-11(6-4-9)7-10(2)12-8-13-12/h3-6,10,12H,7-8H2,1-2H3
InChIKeyGOPJSZZPKFMIDC-UHFFFAOYSA-N
XLogP2.57
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.57
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-[1-(4-methylphenyl)propan-2-yl]oxirane?
The IUPAC name of 2-[1-(4-methylphenyl)propan-2-yl]oxirane (CID 20675805) is 2-[1-(4-methylphenyl)propan-2-yl]oxirane.
What is the SMILES notation for 2-[1-(4-methylphenyl)propan-2-yl]oxirane?
The canonical SMILES for 2-[1-(4-methylphenyl)propan-2-yl]oxirane is Cc1ccc(CC(C)C2CO2)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)propan-2-yl]oxirane?
The InChIKey is GOPJSZZPKFMIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-3-5-11(6-4-9)7-10(2)12-8-13-12/h3-6,10,12H,7-8H2,1-2H3.
What are the key properties of 2-[1-(4-methylphenyl)propan-2-yl]oxirane?
2-[1-(4-methylphenyl)propan-2-yl]oxirane has a molecular weight of 176.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)propan-2-yl]oxirane is sourced from PubChem (CID 20675805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).