2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane

C19H30O — CID 83927621

IUPAC2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane
SMILESCCc1ccc(C(C)(C)C)cc1C(C)CC1OC1CC
InChIInChI=1S/C19H30O/c1-7-14-9-10-15(19(4,5)6)12-16(14)13(3)11-18-17(8-2)20-18/h9-10,12-13,17-18H,7-8,11H2,1-6H3
InChIKeyVYJFNRBUXMTHEQ-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.22
Rot. Bonds5

About 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane

2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane (PubChem CID 83927621) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane
PubChem CID83927621
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane
SMILESCCc1ccc(C(C)(C)C)cc1C(C)CC1OC1CC
InChIInChI=1S/C19H30O/c1-7-14-9-10-15(19(4,5)6)12-16(14)13(3)11-18-17(8-2)20-18/h9-10,12-13,17-18H,7-8,11H2,1-6H3
InChIKeyVYJFNRBUXMTHEQ-UHFFFAOYSA-N
XLogP5.22
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.22
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-(4-bromobutan-2-yl)-4-tert-butyl-1-ethylbenzene
CID 83927529
2-[2-(4-tert-butylphenyl)propyl]-3-ethyloxirane
CID 83928775
4-tert-butyl-1-ethyl-2-[(Z)-hex-4-en-2-yl]benzene
CID 83927610
2-[2-(5-tert-butyl-2-ethylphenyl)propyl]propane-1,3-diamine
CID 83927537
6-(5-tert-butyl-2-ethylphenyl)heptane-3,4-diol
CID 83927642
3-(5-tert-butyl-2-ethylphenyl)-3-(dimethylamino)-2-methylpropan-1-ol
CID 83927558
4-tert-butyl-1-ethyl-2-hex-5-yn-3-ylbenzene
CID 83927601
2-[2-[2-ethoxy-5-(trifluoromethyl)phenyl]butyl]-3-ethyloxirane
CID 83921243
3-(5-tert-butyl-2-ethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-ol
CID 83927557
2-ethyl-3-[2-(4-methoxyphenyl)propyl]oxirane
CID 83932141
3-(4-tert-butyl-2-ethylphenyl)prop-2-ynoic acid
CID 66876838
methyl 2-[2-(5-tert-butyl-2-methylphenyl)propyl]cyclopropane-1-carboxylate
CID 83935426

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane?
The IUPAC name of 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane (CID 83927621) is 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane.
What is the SMILES notation for 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane?
The canonical SMILES for 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane is CCc1ccc(C(C)(C)C)cc1C(C)CC1OC1CC.
What is the InChIKey of 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane?
The InChIKey is VYJFNRBUXMTHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-7-14-9-10-15(19(4,5)6)12-16(14)13(3)11-18-17(8-2)20-18/h9-10,12-13,17-18H,7-8,11H2,1-6H3.
What are the key properties of 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane?
2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane has a molecular weight of 274.45 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-tert-butyl-2-ethylphenyl)propyl]-3-ethyloxirane is sourced from PubChem (CID 83927621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).