4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol

C16H24O2 — CID 83923505

IUPAC4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol
SMILESCCC(CC1OC1CC)c1c(C)cc(O)cc1C
InChIInChI=1S/C16H24O2/c1-5-12(9-15-14(6-2)18-15)16-10(3)7-13(17)8-11(16)4/h7-8,12,14-15,17H,5-6,9H2,1-4H3
InChIKeyRDQUJTMSKOJJCX-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.07
Rot. Bonds5

About 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol

4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol (PubChem CID 83923505) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol
PubChem CID83923505
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol
SMILESCCC(CC1OC1CC)c1c(C)cc(O)cc1C
InChIInChI=1S/C16H24O2/c1-5-12(9-15-14(6-2)18-15)16-10(3)7-13(17)8-11(16)4/h7-8,12,14-15,17H,5-6,9H2,1-4H3
InChIKeyRDQUJTMSKOJJCX-UHFFFAOYSA-N
XLogP4.07
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
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-(3,5-dimethylphenyl)butyl]-3-ethyloxirane
CID 83922415
2-[2-(5-chloro-2-methoxy-3,6-dimethylphenyl)butyl]-3-ethyloxirane
CID 83940530
2-[2-(4-hydroxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylic acid
CID 83923523
2-ethyl-3-[2-(2,4,6-trimethylphenyl)propyl]oxirane
CID 83928273
4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
methyl 2-[2-(4-hydroxy-2,6-dimethylphenyl)butyl]cyclopropane-1-carboxylate
CID 83923519
2-[2-(3,4-dichlorophenyl)butyl]-3-ethyloxirane
CID 83931298
2-[2-(2,5-difluorophenyl)butyl]-3-ethyloxirane
CID 83936121
2-ethyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)butyl]oxirane
CID 83931797
2-[2-(5-chlorothiophen-2-yl)butyl]-3-ethyloxirane
CID 83934926
4-butan-2-yl-3-chloro-5-methylphenol;ethane
CID 169182138
2-[2-(5-chloro-2,4-dimethoxyphenyl)butyl]-3-ethyloxirane
CID 83943363

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol?
The IUPAC name of 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol (CID 83923505) is 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol.
What is the SMILES notation for 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol?
The canonical SMILES for 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol is CCC(CC1OC1CC)c1c(C)cc(O)cc1C.
What is the InChIKey of 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol?
The InChIKey is RDQUJTMSKOJJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-12(9-15-14(6-2)18-15)16-10(3)7-13(17)8-11(16)4/h7-8,12,14-15,17H,5-6,9H2,1-4H3.
What are the key properties of 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol?
4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol has a molecular weight of 248.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-ethyloxiran-2-yl)butan-2-yl]-3,5-dimethylphenol is sourced from PubChem (CID 83923505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).