1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene

C17H28 — CID 141226069

IUPAC1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene
SMILESCC(C)(C)c1cccc(C(C)(C)C(C)(C)C)c1
InChIInChI=1S/C17H28/c1-15(2,3)13-10-9-11-14(12-13)17(7,8)16(4,5)6/h9-12H,1-8H3
InChIKeyHBPXVSZCNXUXNA-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.31
Rot. Bonds1

About 1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene

1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene (PubChem CID 141226069) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene
PubChem CID141226069
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene
SMILESCC(C)(C)c1cccc(C(C)(C)C(C)(C)C)c1
InChIInChI=1S/C17H28/c1-15(2,3)13-10-9-11-14(12-13)17(7,8)16(4,5)6/h9-12H,1-8H3
InChIKeyHBPXVSZCNXUXNA-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.31
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-(2,3,3-trimethylbutan-2-yl)benzene?
The IUPAC name of 1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene (CID 141226069) is 1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene is CC(C)(C)c1cccc(C(C)(C)C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene?
The InChIKey is HBPXVSZCNXUXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-15(2,3)13-10-9-11-14(12-13)17(7,8)16(4,5)6/h9-12H,1-8H3.
What are the key properties of 1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene?
1-tert-butyl-3-(2,3,3-trimethylbutan-2-yl)benzene has a molecular weight of 232.41 g/mol, XLogP of 5.31, 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-(2,3,3-trimethylbutan-2-yl)benzene is sourced from PubChem (CID 141226069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).