4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol

C37H58O3 — CID 66661320

About 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol

4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol (PubChem CID 66661320) has the molecular formula C37H58O3 and a molecular weight of 550.87 g/mol. Its IUPAC name is 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

• Compound Name: 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol
• PubChem CID: 66661320
• Molecular Formula: C37H58O3
• Molecular Weight: 550.87 g/mol
• Exact Mass: 550.44
• IUPAC Name: 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol
• SMILES: CC1=C(C(C)CC(C2=C(C)CC(O)(C(C)(C)C)C=C2)C2=C(C)CC(O)(C(C)(C)C)C=C2)C=CC(O)(C(C)(C)C)C1
• InChI: InChI=1S/C37H58O3/c1-24(28-14-17-35(38,21-25(28)2)32(5,6)7)20-31(29-15-18-36(39,22-26(29)3)33(8,9)10)30-16-19-37(40,23-27(30)4)34(11,12)13/h14-19,24,31,38-40H,20-23H2,1-13H3
• InChIKey: QFJKMFBUIOXHAL-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.87
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol?

The IUPAC name of 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol (CID 66661320) is 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol.

What is the SMILES notation for 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol?

The canonical SMILES for 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol is CC1=C(C(C)CC(C2=C(C)CC(O)(C(C)(C)C)C=C2)C2=C(C)CC(O)(C(C)(C)C)C=C2)C=CC(O)(C(C)(C)C)C1.

What is the InChIKey of 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol?

The InChIKey is QFJKMFBUIOXHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O3/c1-24(28-14-17-35(38,21-25(28)2)32(5,6)7)20-31(29-15-18-36(39,22-26(29)3)33(8,9)10)30-16-19-37(40,23-27(30)4)34(11,12)13/h14-19,24,31,38-40H,20-23H2,1-13H3.

What are the key properties of 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol?

4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 550.87 g/mol, XLogP of 8.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-bis(4-tert-butyl-4-hydroxy-2-methylcyclohexa-1,5-dien-1-yl)butan-2-yl]-1-tert-butyl-5-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 66661320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).