1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one

C30H44O4 — CID 169276217

About 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one

1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one (PubChem CID 169276217) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one
• PubChem CID: 169276217
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one
• SMILES: CC(O)C(=O)CCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H44O4/c1-18(31)25(32)12-11-19-13-20(26(33)23(14-19)29(5,6)7)15-21-16-22(28(2,3)4)17-24(27(21)34)30(8,9)10/h13-14,16-18,31,33-34H,11-12,15H2,1-10H3
• InChIKey: MJKXDQWQVVEYFP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one?

The IUPAC name of 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one (CID 169276217) is 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one.

What is the SMILES notation for 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one?

The canonical SMILES for 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one is CC(O)C(=O)CCc1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one?

The InChIKey is MJKXDQWQVVEYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-18(31)25(32)12-11-19-13-20(26(33)23(14-19)29(5,6)7)15-21-16-22(28(2,3)4)17-24(27(21)34)30(8,9)10/h13-14,16-18,31,33-34H,11-12,15H2,1-10H3.

What are the key properties of 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one?

1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one has a molecular weight of 468.68 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-4-hydroxypentan-3-one is sourced from PubChem (CID 169276217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).