5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid

C25H40O5 — CID 141121937

About 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid

5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid (PubChem CID 141121937) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid
• PubChem CID: 141121937
• Molecular Formula: C25H40O5
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.29
• IUPAC Name: 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid
• SMILES: CCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)OC(=O)CCCC(=O)O
• InChI: InChI=1S/C25H40O5/c1-9-18(16(2)30-22(28)12-10-11-21(26)27)13-17-14-19(24(3,4)5)23(29)20(15-17)25(6,7)8/h14-16,18,29H,9-13H2,1-8H3,(H,26,27)
• InChIKey: HIJNGXLBTYSNHR-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid?

The IUPAC name of 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid (CID 141121937) is 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid is CCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)OC(=O)CCCC(=O)O.

What is the InChIKey of 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid?

The InChIKey is HIJNGXLBTYSNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-9-18(16(2)30-22(28)12-10-11-21(26)27)13-17-14-19(24(3,4)5)23(29)20(15-17)25(6,7)8/h14-16,18,29H,9-13H2,1-8H3,(H,26,27).

What are the key properties of 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid?

5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid has a molecular weight of 420.59 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentan-2-yloxy]-5-oxopentanoic acid is sourced from PubChem (CID 141121937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).