1-tert-butyl-4-methylbenzene

C11H16 — CID 7390

IUPAC1-tert-butyl-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
InChIKeyQCWXDVFBZVHKLV-UHFFFAOYSA-N
MW148.25 g/mol
LogP3.29
Rot. Bonds

About 1-tert-butyl-4-methylbenzene

1-tert-butyl-4-methylbenzene (PubChem CID 7390) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-methylbenzene
PubChem CID7390
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Name1-tert-butyl-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
InChIKeyQCWXDVFBZVHKLV-UHFFFAOYSA-N
XLogP3.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyl-4-methylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene?
The IUPAC name of 1-tert-butyl-4-methylbenzene (CID 7390) is 1-tert-butyl-4-methylbenzene.
What is the SMILES notation for 1-tert-butyl-4-methylbenzene?
The canonical SMILES for 1-tert-butyl-4-methylbenzene is Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-methylbenzene?
The InChIKey is QCWXDVFBZVHKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3.
What are the key properties of 1-tert-butyl-4-methylbenzene?
1-tert-butyl-4-methylbenzene has a molecular weight of 148.25 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-methylbenzene is sourced from PubChem (CID 7390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).