4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol

C24H36O2 — CID 152547156

IUPAC4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36O2/c1-22(2,3)17-10-18(25)21(26)20(23(4,5)6)19(17)24-11-14-7-15(12-24)9-16(8-14)13-24/h10,14-16,25-26H,7-9,11-13H2,1-6H3
InChIKeyYMSMBFIIABWAGN-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.16
Rot. Bonds1

About 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol

4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol (PubChem CID 152547156) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol
PubChem CID152547156
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36O2/c1-22(2,3)17-10-18(25)21(26)20(23(4,5)6)19(17)24-11-14-7-15(12-24)9-16(8-14)13-24/h10,14-16,25-26H,7-9,11-13H2,1-6H3
InChIKeyYMSMBFIIABWAGN-UHFFFAOYSA-N
XLogP6.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol?
The IUPAC name of 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol (CID 152547156) is 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol.
What is the SMILES notation for 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol?
The canonical SMILES for 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol is CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol?
The InChIKey is YMSMBFIIABWAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O2/c1-22(2,3)17-10-18(25)21(26)20(23(4,5)6)19(17)24-11-14-7-15(12-24)9-16(8-14)13-24/h10,14-16,25-26H,7-9,11-13H2,1-6H3.
What are the key properties of 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol?
4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol has a molecular weight of 356.55 g/mol, XLogP of 6.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-3,5-ditert-butylbenzene-1,2-diol is sourced from PubChem (CID 152547156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).