2-methyl-2-(3-prop-2-enylphenyl)oxirane

C12H14O — CID 139993007

IUPAC2-methyl-2-(3-prop-2-enylphenyl)oxirane
SMILESC=CCc1cccc(C2(C)CO2)c1
InChIInChI=1S/C12H14O/c1-3-5-10-6-4-7-11(8-10)12(2)9-13-12/h3-4,6-8H,1,5,9H2,2H3
InChIKeyKTBJMXNTPLAIBP-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.66
Rot. Bonds3

About 2-methyl-2-(3-prop-2-enylphenyl)oxirane

2-methyl-2-(3-prop-2-enylphenyl)oxirane (PubChem CID 139993007) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-methyl-2-(3-prop-2-enylphenyl)oxirane.

Molecular Properties

Compound Name2-methyl-2-(3-prop-2-enylphenyl)oxirane
PubChem CID139993007
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-methyl-2-(3-prop-2-enylphenyl)oxirane
SMILESC=CCc1cccc(C2(C)CO2)c1
InChIInChI=1S/C12H14O/c1-3-5-10-6-4-7-11(8-10)12(2)9-13-12/h3-4,6-8H,1,5,9H2,2H3
InChIKeyKTBJMXNTPLAIBP-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-prop-2-enylphenyl)oxirane?
The IUPAC name of 2-methyl-2-(3-prop-2-enylphenyl)oxirane (CID 139993007) is 2-methyl-2-(3-prop-2-enylphenyl)oxirane.
What is the SMILES notation for 2-methyl-2-(3-prop-2-enylphenyl)oxirane?
The canonical SMILES for 2-methyl-2-(3-prop-2-enylphenyl)oxirane is C=CCc1cccc(C2(C)CO2)c1.
What is the InChIKey of 2-methyl-2-(3-prop-2-enylphenyl)oxirane?
The InChIKey is KTBJMXNTPLAIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-5-10-6-4-7-11(8-10)12(2)9-13-12/h3-4,6-8H,1,5,9H2,2H3.
What are the key properties of 2-methyl-2-(3-prop-2-enylphenyl)oxirane?
2-methyl-2-(3-prop-2-enylphenyl)oxirane has a molecular weight of 174.24 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-prop-2-enylphenyl)oxirane is sourced from PubChem (CID 139993007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).