2-tert-butyl-1,3-dimethyl-4-phenylbenzene

C18H22 — CID 164927310

IUPAC2-tert-butyl-1,3-dimethyl-4-phenylbenzene
SMILESCc1ccc(-c2ccccc2)c(C)c1C(C)(C)C
InChIInChI=1S/C18H22/c1-13-11-12-16(15-9-7-6-8-10-15)14(2)17(13)18(3,4)5/h6-12H,1-5H3
InChIKeyXDNAHXJESVNEQH-UHFFFAOYSA-N
MW238.37 g/mol
LogP5.27
Rot. Bonds1

About 2-tert-butyl-1,3-dimethyl-4-phenylbenzene

2-tert-butyl-1,3-dimethyl-4-phenylbenzene (PubChem CID 164927310) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dimethyl-4-phenylbenzene.

Molecular Properties

Compound Name2-tert-butyl-1,3-dimethyl-4-phenylbenzene
PubChem CID164927310
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name2-tert-butyl-1,3-dimethyl-4-phenylbenzene
SMILESCc1ccc(-c2ccccc2)c(C)c1C(C)(C)C
InChIInChI=1S/C18H22/c1-13-11-12-16(15-9-7-6-8-10-15)14(2)17(13)18(3,4)5/h6-12H,1-5H3
InChIKeyXDNAHXJESVNEQH-UHFFFAOYSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-tert-butyl-1,3-dimethyl-4-phenylbenzene 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 2-tert-butyl-1,3-dimethyl-4-phenylbenzene?
The IUPAC name of 2-tert-butyl-1,3-dimethyl-4-phenylbenzene (CID 164927310) is 2-tert-butyl-1,3-dimethyl-4-phenylbenzene.
What is the SMILES notation for 2-tert-butyl-1,3-dimethyl-4-phenylbenzene?
The canonical SMILES for 2-tert-butyl-1,3-dimethyl-4-phenylbenzene is Cc1ccc(-c2ccccc2)c(C)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1,3-dimethyl-4-phenylbenzene?
The InChIKey is XDNAHXJESVNEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22/c1-13-11-12-16(15-9-7-6-8-10-15)14(2)17(13)18(3,4)5/h6-12H,1-5H3.
What are the key properties of 2-tert-butyl-1,3-dimethyl-4-phenylbenzene?
2-tert-butyl-1,3-dimethyl-4-phenylbenzene has a molecular weight of 238.37 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dimethyl-4-phenylbenzene is sourced from PubChem (CID 164927310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).