2-[(4-ethylphenyl)methyl]-3-methyloxirane

C12H16O — CID 57300513

IUPAC2-[(4-ethylphenyl)methyl]-3-methyloxirane
SMILESCCc1ccc(CC2OC2C)cc1
InChIInChI=1S/C12H16O/c1-3-10-4-6-11(7-5-10)8-12-9(2)13-12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyYCLYVDVMDYNLQL-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.58
Rot. Bonds3

About 2-[(4-ethylphenyl)methyl]-3-methyloxirane

2-[(4-ethylphenyl)methyl]-3-methyloxirane (PubChem CID 57300513) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-3-methyloxirane
PubChem CID57300513
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-[(4-ethylphenyl)methyl]-3-methyloxirane
SMILESCCc1ccc(CC2OC2C)cc1
InChIInChI=1S/C12H16O/c1-3-10-4-6-11(7-5-10)8-12-9(2)13-12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyYCLYVDVMDYNLQL-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 ≤ 500176.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(4-ethylphenyl)methyl]-3-methyloxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-3-methyloxirane?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-3-methyloxirane (CID 57300513) is 2-[(4-ethylphenyl)methyl]-3-methyloxirane.
What is the SMILES notation for 2-[(4-ethylphenyl)methyl]-3-methyloxirane?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-3-methyloxirane is CCc1ccc(CC2OC2C)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-3-methyloxirane?
The InChIKey is YCLYVDVMDYNLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-3-10-4-6-11(7-5-10)8-12-9(2)13-12/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of 2-[(4-ethylphenyl)methyl]-3-methyloxirane?
2-[(4-ethylphenyl)methyl]-3-methyloxirane has a molecular weight of 176.26 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-[(4-ethylphenyl)methyl]-3-methyloxirane is sourced from PubChem (CID 57300513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).