2-[(3-ethenyl-2-methylphenyl)methyl]oxirane

C12H14O — CID 22665284

IUPAC2-[(3-ethenyl-2-methylphenyl)methyl]oxirane
SMILESC=Cc1cccc(CC2CO2)c1C
InChIInChI=1S/C12H14O/c1-3-10-5-4-6-11(9(10)2)7-12-8-13-12/h3-6,12H,1,7-8H2,2H3
InChIKeySCEUREAYPLZZAA-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.58
Rot. Bonds3

About 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane

2-[(3-ethenyl-2-methylphenyl)methyl]oxirane (PubChem CID 22665284) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane.

Molecular Properties

Compound Name2-[(3-ethenyl-2-methylphenyl)methyl]oxirane
PubChem CID22665284
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-[(3-ethenyl-2-methylphenyl)methyl]oxirane
SMILESC=Cc1cccc(CC2CO2)c1C
InChIInChI=1S/C12H14O/c1-3-10-5-4-6-11(9(10)2)7-12-8-13-12/h3-6,12H,1,7-8H2,2H3
InChIKeySCEUREAYPLZZAA-UHFFFAOYSA-N
XLogP2.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.58
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-ethenyl-2-methylphenyl)methyl]oxirane?
The IUPAC name of 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane (CID 22665284) is 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane.
What is the SMILES notation for 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane?
The canonical SMILES for 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane is C=Cc1cccc(CC2CO2)c1C.
What is the InChIKey of 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane?
The InChIKey is SCEUREAYPLZZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-10-5-4-6-11(9(10)2)7-12-8-13-12/h3-6,12H,1,7-8H2,2H3.
What are the key properties of 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane?
2-[(3-ethenyl-2-methylphenyl)methyl]oxirane has a molecular weight of 174.24 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethenyl-2-methylphenyl)methyl]oxirane is sourced from PubChem (CID 22665284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).