1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane

C₁₈H₂₀O — CID 178075043

About 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane

1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane (PubChem CID 178075043) has the molecular formula C₁₈H₂₀O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane.

Molecular Properties

• Compound Name: 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane
• PubChem CID: 178075043
• Molecular Formula: C₁₈H₂₀O
• Molecular Weight: 252.36 g/mol
• Exact Mass: 252.15
• IUPAC Name: 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane
• SMILES: C=Cc1ccccc1C.CC1(c2ccccc2)CO1
• InChI: InChI=1S/C9H10O.C9H10/c1-9(7-10-9)8-5-3-2-4-6-8;1-3-9-7-5-4-6-8(9)2/h2-6H,7H2,1H3;3-7H,1H2,2H3
• InChIKey: HTBSZRYVEREJCJ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	252.36
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane?

The IUPAC name of 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane (CID 178075043) is 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane.

What is the SMILES notation for 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane?

The canonical SMILES for 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane is C=Cc1ccccc1C.CC1(c2ccccc2)CO1.

What is the InChIKey of 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane?

The InChIKey is HTBSZRYVEREJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C9H10/c1-9(7-10-9)8-5-3-2-4-6-8;1-3-9-7-5-4-6-8(9)2/h2-6H,7H2,1H3;3-7H,1H2,2H3.

What are the key properties of 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane?

1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane has a molecular weight of 252.36 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane is sourced from PubChem (CID 178075043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 178075043 — identifiers, structure, computed properties (public domain)

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