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

C30H44O4 — CID 169276201

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

4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one (PubChem CID 169276201) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one.

Molecular Properties

• Compound Name: 4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one
• PubChem CID: 169276201
• Molecular Formula: C30H44O4
• Molecular Weight: 468.68 g/mol
• Exact Mass: 468.32
• IUPAC Name: 4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one
• SMILES: COCC(=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/c1-28(2,3)22-16-21(27(33)25(17-22)30(7,8)9)15-20-13-19(11-12-23(31)18-34-10)14-24(26(20)32)29(4,5)6/h13-14,16-17,32-33H,11-12,15,18H2,1-10H3
• InChIKey: ZWSOTJQGWSOCKP-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.68
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one (CID 169276201) is 4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one.

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

The canonical SMILES for 4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one is COCC(=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 4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one?

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

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

4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one has a molecular weight of 468.68 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-1-methoxybutan-2-one is sourced from PubChem (CID 169276201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).