2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane

C18H28O — CID 83939257

IUPAC2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane
SMILESCCC1OC1C(C)Cc1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O/c1-7-16-17(19-16)13(3)10-14-9-8-12(2)15(11-14)18(4,5)6/h8-9,11,13,16-17H,7,10H2,1-6H3
InChIKeyMGKNNVABIBJVIB-UHFFFAOYSA-N
MW260.42 g/mol
LogP4.65
Rot. Bonds4

About 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane

2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane (PubChem CID 83939257) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane.

Molecular Properties

Compound Name2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane
PubChem CID83939257
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane
SMILESCCC1OC1C(C)Cc1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C18H28O/c1-7-16-17(19-16)13(3)10-14-9-8-12(2)15(11-14)18(4,5)6/h8-9,11,13,16-17H,7,10H2,1-6H3
InChIKeyMGKNNVABIBJVIB-UHFFFAOYSA-N
XLogP4.65
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-tert-butyl-4-propoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83934518
3-[2-(3-ethyloxiran-2-yl)propyl]phenol
CID 83930339
2-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83938406
2-[1-(2,5-diethylphenyl)propan-2-yl]-3-ethyloxirane
CID 83920999
2-ethyl-3-[1-(3-methoxy-4-propoxyphenyl)propan-2-yl]oxirane
CID 83938531
2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]propane-1,3-diamine
CID 83939168
2-ethyl-3-[1-(5-ethylthiophen-2-yl)propan-2-yl]oxirane
CID 83929453
(3-tert-butyl-4-methylphenyl)methanamine
CID 59108911
2-[2-(3-ethyloxiran-2-yl)propyl]pyridine
CID 83930025
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219
2-tert-butyl-1-fluoro-4-(2-methylpropyl)benzene
CID 139403851

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane?
The IUPAC name of 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane (CID 83939257) is 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane.
What is the SMILES notation for 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane?
The canonical SMILES for 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane is CCC1OC1C(C)Cc1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane?
The InChIKey is MGKNNVABIBJVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-7-16-17(19-16)13(3)10-14-9-8-12(2)15(11-14)18(4,5)6/h8-9,11,13,16-17H,7,10H2,1-6H3.
What are the key properties of 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane?
2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane has a molecular weight of 260.42 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-tert-butyl-4-methylphenyl)propan-2-yl]-3-ethyloxirane is sourced from PubChem (CID 83939257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).