5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid

C28H46O5 — CID 141121934

About 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid

5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid (PubChem CID 141121934) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid
• PubChem CID: 141121934
• Molecular Formula: C28H46O5
• Molecular Weight: 462.67 g/mol
• Exact Mass: 462.33
• IUPAC Name: 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid
• SMILES: CC(C)CCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C)OC(=O)CCCC(=O)O
• InChI: InChI=1S/C28H46O5/c1-18(2)13-14-21(19(3)33-25(31)12-10-11-24(29)30)15-20-16-22(27(4,5)6)26(32)23(17-20)28(7,8)9/h16-19,21,32H,10-15H2,1-9H3,(H,29,30)
• InChIKey: BSQNKHKPCHARPR-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.67
LogP ≤ 5	6.77
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]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid?

The IUPAC name of 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid (CID 141121934) is 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid.

What is the SMILES notation for 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid?

The canonical SMILES for 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid is CC(C)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]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid?

The InChIKey is BSQNKHKPCHARPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-18(2)13-14-21(19(3)33-25(31)12-10-11-24(29)30)15-20-16-22(27(4,5)6)26(32)23(17-20)28(7,8)9/h16-19,21,32H,10-15H2,1-9H3,(H,29,30).

What are the key properties of 5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid?

5-[3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid has a molecular weight of 462.67 g/mol, XLogP of 6.77, 11 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]-6-methylheptan-2-yl]oxy-5-oxopentanoic acid is sourced from PubChem (CID 141121934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).