2-[2-(2,4-dimethylphenyl)ethyl]oxirane

C12H16O — CID 83928048

IUPAC2-[2-(2,4-dimethylphenyl)ethyl]oxirane
SMILESCc1ccc(CCC2CO2)c(C)c1
InChIInChI=1S/C12H16O/c1-9-3-4-11(10(2)7-9)5-6-12-8-13-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyMGHQXZLVGWCERA-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.63
Rot. Bonds3

About 2-[2-(2,4-dimethylphenyl)ethyl]oxirane

2-[2-(2,4-dimethylphenyl)ethyl]oxirane (PubChem CID 83928048) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylphenyl)ethyl]oxirane.

Molecular Properties

Compound Name2-[2-(2,4-dimethylphenyl)ethyl]oxirane
PubChem CID83928048
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2-[2-(2,4-dimethylphenyl)ethyl]oxirane
SMILESCc1ccc(CCC2CO2)c(C)c1
InChIInChI=1S/C12H16O/c1-9-3-4-11(10(2)7-9)5-6-12-8-13-12/h3-4,7,12H,5-6,8H2,1-2H3
InChIKeyMGHQXZLVGWCERA-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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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Related Compounds

2-[2-[2-[2,4-dimethyl-6-[2-(oxiran-2-yl)ethyl]phenoxy]-3,5-dimethylphenyl]ethyl]oxirane
CID 90973642
2-[2-(2-fluoro-4,5-dimethylphenyl)ethyl]oxirane
CID 83931662
2-[(2,5-dimethylphenyl)methyl]oxirane
CID 14045723
2,4-dimethyl-1-[2-(3-methylphenyl)ethyl]benzene
CID 165145096
2,4-dimethyl-1-(2-phenylethyl)benzene;gold
CID 173364905
N,2,4-trimethyl-N-[[(2R)-oxiran-2-yl]methyl]aniline
CID 130492719
[4-(4-methylphenyl)-2-[3-(oxiran-2-yl)propyl]phenyl]methanol
CID 134200372
1-(cyclopropylmethyl)-2,4-dimethylbenzene
CID 156717993
2-[3-(3-methylphenyl)propyl]oxirane
CID 10931973
1-(3-chloro-4-methylpentyl)-2,4-dimethylbenzene
CID 64509110
2-(2,4-dimethylphenyl)-N-iodo-N-methylethanamine
CID 166117253
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylphenyl)ethyl]oxirane?
The IUPAC name of 2-[2-(2,4-dimethylphenyl)ethyl]oxirane (CID 83928048) is 2-[2-(2,4-dimethylphenyl)ethyl]oxirane.
What is the SMILES notation for 2-[2-(2,4-dimethylphenyl)ethyl]oxirane?
The canonical SMILES for 2-[2-(2,4-dimethylphenyl)ethyl]oxirane is Cc1ccc(CCC2CO2)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylphenyl)ethyl]oxirane?
The InChIKey is MGHQXZLVGWCERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-9-3-4-11(10(2)7-9)5-6-12-8-13-12/h3-4,7,12H,5-6,8H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethylphenyl)ethyl]oxirane?
2-[2-(2,4-dimethylphenyl)ethyl]oxirane has a molecular weight of 176.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylphenyl)ethyl]oxirane is sourced from PubChem (CID 83928048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).