2-(4-tert-butylphenyl)adamantane

C20H28 — CID 13047727

IUPAC2-(4-tert-butylphenyl)adamantane
SMILESCC(C)(C)c1ccc(C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H28/c1-20(2,3)18-6-4-15(5-7-18)19-16-9-13-8-14(11-16)12-17(19)10-13/h4-7,13-14,16-17,19H,8-12H2,1-3H3
InChIKeyKZOKWEXMMYSHJU-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.52
Rot. Bonds1

About 2-(4-tert-butylphenyl)adamantane

2-(4-tert-butylphenyl)adamantane (PubChem CID 13047727) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)adamantane.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)adamantane
PubChem CID13047727
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name2-(4-tert-butylphenyl)adamantane
SMILESCC(C)(C)c1ccc(C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H28/c1-20(2,3)18-6-4-15(5-7-18)19-16-9-13-8-14(11-16)12-17(19)10-13/h4-7,13-14,16-17,19H,8-12H2,1-3H3
InChIKeyKZOKWEXMMYSHJU-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)adamantane?
The IUPAC name of 2-(4-tert-butylphenyl)adamantane (CID 13047727) is 2-(4-tert-butylphenyl)adamantane.
What is the SMILES notation for 2-(4-tert-butylphenyl)adamantane?
The canonical SMILES for 2-(4-tert-butylphenyl)adamantane is CC(C)(C)c1ccc(C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)adamantane?
The InChIKey is KZOKWEXMMYSHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-20(2,3)18-6-4-15(5-7-18)19-16-9-13-8-14(11-16)12-17(19)10-13/h4-7,13-14,16-17,19H,8-12H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)adamantane?
2-(4-tert-butylphenyl)adamantane has a molecular weight of 268.44 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)adamantane is sourced from PubChem (CID 13047727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).