2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane

C16H24O — CID 83922415

IUPAC2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H24O/c1-5-13(10-16-15(6-2)17-16)14-8-11(3)7-12(4)9-14/h7-9,13,15-16H,5-6,10H2,1-4H3
InChIKeyLQHAIABSZDAVCX-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.36
Rot. Bonds5

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

2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane (PubChem CID 83922415) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
PubChem CID83922415
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
SMILESCCC(CC1OC1CC)c1cc(C)cc(C)c1
InChIInChI=1S/C16H24O/c1-5-13(10-16-15(6-2)17-16)14-8-11(3)7-12(4)9-14/h7-9,13,15-16H,5-6,10H2,1-4H3
InChIKeyLQHAIABSZDAVCX-UHFFFAOYSA-N
XLogP4.36
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.36
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-ethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)butyl]oxirane
CID 83931797
2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
CID 83942992
2-ethyl-3-[2-(2,4,6-trimethylphenyl)propyl]oxirane
CID 83928273
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
1-[1-(3,5-dimethylphenyl)butan-2-yl]-3,5-dimethylbenzene
CID 175315928
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
CID 83940530
2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane
CID 83934926
2-(2,3-dimethylpentyl)-3-ethyloxirane
CID 131972305
2-[2-(5-chloro-2-ethoxyphenyl)butyl]-3-ethyloxirane
CID 83933316
1,3-dimethyl-5-octan-3-ylbenzene
CID 19963892
2-[(3,5-dimethylphenyl)methyl]-6-ethyl-3,4,5-trimethyloxane
CID 21362325
1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene
CID 25021518

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane (CID 83922415) is 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane is CCC(CC1OC1CC)c1cc(C)cc(C)c1.
What is the InChIKey of 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane?
The InChIKey is LQHAIABSZDAVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-5-13(10-16-15(6-2)17-16)14-8-11(3)7-12(4)9-14/h7-9,13,15-16H,5-6,10H2,1-4H3.
What are the key properties of 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane?
2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane has a molecular weight of 232.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenyl)butyl]-3-ethyloxirane is sourced from PubChem (CID 83922415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).