1-tert-butyl-4-ethoxybenzene

C12H18O — CID 28439

IUPAC1-tert-butyl-4-ethoxybenzene
SMILESCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H18O/c1-5-13-11-8-6-10(7-9-11)12(2,3)4/h6-9H,5H2,1-4H3
InChIKeyRMSGBIDKBWPHMJ-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.38
Rot. Bonds2

About 1-tert-butyl-4-ethoxybenzene

1-tert-butyl-4-ethoxybenzene (PubChem CID 28439) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 1-tert-butyl-4-ethoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-4-ethoxybenzene
PubChem CID28439
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name1-tert-butyl-4-ethoxybenzene
SMILESCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H18O/c1-5-13-11-8-6-10(7-9-11)12(2,3)4/h6-9H,5H2,1-4H3
InChIKeyRMSGBIDKBWPHMJ-UHFFFAOYSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethoxybenzene?
The IUPAC name of 1-tert-butyl-4-ethoxybenzene (CID 28439) is 1-tert-butyl-4-ethoxybenzene.
What is the SMILES notation for 1-tert-butyl-4-ethoxybenzene?
The canonical SMILES for 1-tert-butyl-4-ethoxybenzene is CCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-ethoxybenzene?
The InChIKey is RMSGBIDKBWPHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-5-13-11-8-6-10(7-9-11)12(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-4-ethoxybenzene?
1-tert-butyl-4-ethoxybenzene has a molecular weight of 178.27 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethoxybenzene is sourced from PubChem (CID 28439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).