1-(4-tert-butylphenyl)adamantane

C20H28 — CID 620000

IUPAC1-(4-tert-butylphenyl)adamantane
SMILESCC(C)(C)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H28/c1-19(2,3)17-4-6-18(7-5-17)20-11-14-8-15(12-20)10-16(9-14)13-20/h4-7,14-16H,8-13H2,1-3H3
InChIKeyTVPWOUUQXSEPTI-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.45
Rot. Bonds1

About 1-(4-tert-butylphenyl)adamantane

1-(4-tert-butylphenyl)adamantane (PubChem CID 620000) has the molecular formula C20H28 and a molecular weight of 268.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)adamantane.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)adamantane
PubChem CID620000
Molecular FormulaC20H28
Molecular Weight268.44 g/mol
Exact Mass268.22
IUPAC Name1-(4-tert-butylphenyl)adamantane
SMILESCC(C)(C)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H28/c1-19(2,3)17-4-6-18(7-5-17)20-11-14-8-15(12-20)10-16(9-14)13-20/h4-7,14-16H,8-13H2,1-3H3
InChIKeyTVPWOUUQXSEPTI-UHFFFAOYSA-N
XLogP5.45
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 ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)adamantane?
The IUPAC name of 1-(4-tert-butylphenyl)adamantane (CID 620000) is 1-(4-tert-butylphenyl)adamantane.
What is the SMILES notation for 1-(4-tert-butylphenyl)adamantane?
The canonical SMILES for 1-(4-tert-butylphenyl)adamantane is CC(C)(C)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)adamantane?
The InChIKey is TVPWOUUQXSEPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28/c1-19(2,3)17-4-6-18(7-5-17)20-11-14-8-15(12-20)10-16(9-14)13-20/h4-7,14-16H,8-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)adamantane?
1-(4-tert-butylphenyl)adamantane has a molecular weight of 268.44 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)adamantane is sourced from PubChem (CID 620000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).