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

C18H20O — CID 178075043

IUPAC1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane
SMILESC=Cc1ccccc1C.CC1(c2ccccc2)CO1
InChIInChI=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
InChIKeyHTBSZRYVEREJCJ-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.57
Rot. Bonds2

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 Name1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane
PubChem CID178075043
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name1-ethenyl-2-methylbenzene;2-methyl-2-phenyloxirane
SMILESC=Cc1ccccc1C.CC1(c2ccccc2)CO1
InChIInChI=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
InChIKeyHTBSZRYVEREJCJ-UHFFFAOYSA-N
XLogP4.57
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.57
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 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).