2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane

C13H18O — CID 83928166

IUPAC2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane
SMILESCc1ccc(C)c(CCC2OC2C)c1
InChIInChI=1S/C13H18O/c1-9-4-5-10(2)12(8-9)6-7-13-11(3)14-13/h4-5,8,11,13H,6-7H2,1-3H3
InChIKeyAXHLOQXMWDXPNO-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.02
Rot. Bonds3

About 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane

2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane (PubChem CID 83928166) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane
PubChem CID83928166
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane
SMILESCc1ccc(C)c(CCC2OC2C)c1
InChIInChI=1S/C13H18O/c1-9-4-5-10(2)12(8-9)6-7-13-11(3)14-13/h4-5,8,11,13H,6-7H2,1-3H3
InChIKeyAXHLOQXMWDXPNO-UHFFFAOYSA-N
XLogP3.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.02
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-cyclohexylethyl)-1,4-dimethylbenzene
CID 59184196
2-[2-(3,5-dimethyl-2-propoxyphenyl)ethyl]-3-methyloxirane
CID 83942245
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
2-[2-(2,5-dimethylphenyl)ethyl]cyclopropane-1-carboxylic acid
CID 83928194
CID 68591460
CID 68591460
2-[2-(2,5-dimethylphenyl)propyl]-3-methyloxirane
CID 83928171
N-[2-(2,5-dimethylphenyl)ethyl]cycloheptanamine
CID 63504780
2-[(2,5-dimethylphenyl)methyl]oxirane
CID 14045723
2-(2,5-dimethylphenyl)-N-ethylethanamine
CID 62537525
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
2-[2-(4-methoxy-2,6-dimethylphenyl)ethyl]-3-methyloxirane
CID 83940139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane?
The IUPAC name of 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane (CID 83928166) is 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane is Cc1ccc(C)c(CCC2OC2C)c1.
What is the InChIKey of 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane?
The InChIKey is AXHLOQXMWDXPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-9-4-5-10(2)12(8-9)6-7-13-11(3)14-13/h4-5,8,11,13H,6-7H2,1-3H3.
What are the key properties of 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane?
2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane has a molecular weight of 190.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylphenyl)ethyl]-3-methyloxirane is sourced from PubChem (CID 83928166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).