2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane

C16H24O2 — CID 83941990

IUPAC2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1cc(C)cc(C)c1OC
InChIInChI=1S/C16H24O2/c1-6-13(9-15-12(4)18-15)14-8-10(2)7-11(3)16(14)17-5/h7-8,12-13,15H,6,9H2,1-5H3
InChIKeyROPHWDPQSXKSRB-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.98
Rot. Bonds5

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

2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane (PubChem CID 83941990) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane.

Molecular Properties

Compound Name2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
PubChem CID83941990
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane
SMILESCCC(CC1OC1C)c1cc(C)cc(C)c1OC
InChIInChI=1S/C16H24O2/c1-6-13(9-15-12(4)18-15)14-8-10(2)7-11(3)16(14)17-5/h7-8,12-13,15H,6,9H2,1-5H3
InChIKeyROPHWDPQSXKSRB-UHFFFAOYSA-N
XLogP3.98
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.98
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-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
CID 83942992
2-[2-(2-chloro-4,5-dimethoxyphenyl)butyl]-3-methyloxirane
CID 83943659
2-[2-(4-ethoxy-2-methylphenyl)butyl]-3-methyloxirane
CID 83936677
2-[2-(2-fluoro-4-methylphenyl)butyl]-3-methyloxirane
CID 83925797
2-methoxy-1,5-dimethyl-3-propan-2-ylbenzene
CID 149196721
2-[amino-(2-methoxy-3,5-dimethylphenyl)methyl]butan-1-ol
CID 116945325
2-[2-(3-chloro-2,5-dimethyl-6-propoxyphenyl)butyl]-3-methyloxirane
CID 83940779
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
CID 83940530
2-[2-(3-chloro-4-methoxyphenyl)butyl]-3-methyloxirane
CID 83928556
2-ethyl-1-(2-methoxy-3,5-dimethylphenyl)-N,N-dimethylpropane-1,3-diamine
CID 116913355
2-ethyl-1-(2-methoxy-3,5-dimethylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116960807
ethyl 2-chloro-2-(2-methoxy-3,5-dimethylphenyl)acetate
CID 116863130

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane?
The IUPAC name of 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane (CID 83941990) is 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane.
What is the SMILES notation for 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane?
The canonical SMILES for 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane is CCC(CC1OC1C)c1cc(C)cc(C)c1OC.
What is the InChIKey of 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane?
The InChIKey is ROPHWDPQSXKSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-13(9-15-12(4)18-15)14-8-10(2)7-11(3)16(14)17-5/h7-8,12-13,15H,6,9H2,1-5H3.
What are the key properties of 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane?
2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane has a molecular weight of 248.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methoxy-3,5-dimethylphenyl)butyl]-3-methyloxirane is sourced from PubChem (CID 83941990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).