2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane

C16H24O2 — CID 83936677

IUPAC2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
SMILESCCOc1ccc(C(CC)CC2OC2C)c(C)c1
InChIInChI=1S/C16H24O2/c1-5-13(10-16-12(4)18-16)15-8-7-14(17-6-2)9-11(15)3/h7-9,12-13,16H,5-6,10H2,1-4H3
InChIKeyXRMQFDJEIPEOMJ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.06
Rot. Bonds6

About 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane

2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane (PubChem CID 83936677) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
PubChem CID83936677
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
SMILESCCOc1ccc(C(CC)CC2OC2C)c(C)c1
InChIInChI=1S/C16H24O2/c1-5-13(10-16-12(4)18-16)15-8-7-14(17-6-2)9-11(15)3/h7-9,12-13,16H,5-6,10H2,1-4H3
InChIKeyXRMQFDJEIPEOMJ-UHFFFAOYSA-N
XLogP4.06
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
CID 83925797
2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
CID 83941990
2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane
CID 83943659
2-(4-ethoxy-2-methylphenyl)-2-(2-methylcyclohexyl)ethanamine
CID 83974256
1-(4-bromobutan-2-yl)-4-ethoxy-2-methylbenzene
CID 83936582
2-(4-ethoxy-2-methylphenyl)-2-(3-methylcyclohexyl)ethanamine
CID 83974266
methyl 2-[2-(4-ethoxy-2-methylphenyl)propyl]cyclopropane-1-carboxylate
CID 83936699
2-[2-(2-methyl-4-propoxyphenyl)butyl]propane-1,3-diamine
CID 83936840
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
(4-ethoxy-2-methylphenyl)methanethiol
CID 83798448
(2S)-2-(4-ethoxy-2-methylphenyl)-3-oxobutanenitrile
CID 97359073
2-[2-(4-ethoxyphenyl)ethyl]-3-methyloxirane
CID 83932245

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane?
The IUPAC name of 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane (CID 83936677) is 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane is CCOc1ccc(C(CC)CC2OC2C)c(C)c1.
What is the InChIKey of 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane?
The InChIKey is XRMQFDJEIPEOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-13(10-16-12(4)18-16)15-8-7-14(17-6-2)9-11(15)3/h7-9,12-13,16H,5-6,10H2,1-4H3.
What are the key properties of 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane?
2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane has a molecular weight of 248.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane is sourced from PubChem (CID 83936677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).