2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane

C17H26O — CID 83928775

IUPAC2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
SMILESCCC1OC1CC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H26O/c1-6-15-16(18-15)11-12(2)13-7-9-14(10-8-13)17(3,4)5/h7-10,12,15-16H,6,11H2,1-5H3
InChIKeyWCALPAXQKVTHDS-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.66
Rot. Bonds4

About 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane

2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane (PubChem CID 83928775) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
PubChem CID83928775
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
SMILESCCC1OC1CC(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H26O/c1-6-15-16(18-15)11-12(2)13-7-9-14(10-8-13)17(3,4)5/h7-10,12,15-16H,6,11H2,1-5H3
InChIKeyWCALPAXQKVTHDS-UHFFFAOYSA-N
XLogP4.66
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.66
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-(4-methoxyphenyl)propyl]oxirane
CID 83932141
2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane
CID 83927621
2-[2-(4-tert-butylphenyl)propyl]cyclopropane-1-carboxylic acid
CID 83928800
1-tert-butyl-4-hept-4-yn-2-ylbenzene
CID 83928757
3-(4-tert-butylphenyl)-N-propylbutan-1-amine
CID 81020319
1-tert-butyl-4-(4-fluoro-4-methylpentan-2-yl)benzene
CID 24974883
methyl 2-[2-(4-tert-butylphenyl)propyl]cyclopropane-1-carboxylate
CID 83928797
4-[1-(3-methyloxiran-2-yl)propan-2-yl]benzonitrile
CID 83927493
1-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
2-[4-(4-butan-2-ylphenyl)phenyl]-5-(4-tert-butylphenyl)-1,3,4-oxadiazole;methane
CID 157226539
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
1-tert-butyl-4-[(Z)-oct-5-en-3-yl]benzene
CID 83928771

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane (CID 83928775) is 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane is CCC1OC1CC(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane?
The InChIKey is WCALPAXQKVTHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-6-15-16(18-15)11-12(2)13-7-9-14(10-8-13)17(3,4)5/h7-10,12,15-16H,6,11H2,1-5H3.
What are the key properties of 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane?
2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane has a molecular weight of 246.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane is sourced from PubChem (CID 83928775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).