1-tert-butyl-3-ethyl-5-methylbenzene

C13H20 — CID 23114

IUPAC1-tert-butyl-3-ethyl-5-methylbenzene
SMILESCCc1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C13H20/c1-6-11-7-10(2)8-12(9-11)13(3,4)5/h7-9H,6H2,1-5H3
InChIKeyURDKTSKLGNWKDB-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.85
Rot. Bonds1

About 1-tert-butyl-3-ethyl-5-methylbenzene

1-tert-butyl-3-ethyl-5-methylbenzene (PubChem CID 23114) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-5-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-5-methylbenzene
PubChem CID23114
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1-tert-butyl-3-ethyl-5-methylbenzene
SMILESCCc1cc(C)cc(C(C)(C)C)c1
InChIInChI=1S/C13H20/c1-6-11-7-10(2)8-12(9-11)13(3,4)5/h7-9H,6H2,1-5H3
InChIKeyURDKTSKLGNWKDB-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-5-methylbenzene?
The IUPAC name of 1-tert-butyl-3-ethyl-5-methylbenzene (CID 23114) is 1-tert-butyl-3-ethyl-5-methylbenzene.
What is the SMILES notation for 1-tert-butyl-3-ethyl-5-methylbenzene?
The canonical SMILES for 1-tert-butyl-3-ethyl-5-methylbenzene is CCc1cc(C)cc(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-ethyl-5-methylbenzene?
The InChIKey is URDKTSKLGNWKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-6-11-7-10(2)8-12(9-11)13(3,4)5/h7-9H,6H2,1-5H3.
What are the key properties of 1-tert-butyl-3-ethyl-5-methylbenzene?
1-tert-butyl-3-ethyl-5-methylbenzene has a molecular weight of 176.30 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-5-methylbenzene is sourced from PubChem (CID 23114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).