1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate

C39H60N2O5 — CID 89228879

About 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate

1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate (PubChem CID 89228879) has the molecular formula C39H60N2O5 and a molecular weight of 636.92 g/mol. Its IUPAC name is 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate.

Molecular Properties

• Compound Name: 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate
• PubChem CID: 89228879
• Molecular Formula: C39H60N2O5
• Molecular Weight: 636.92 g/mol
• Exact Mass: 636.45
• IUPAC Name: 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate
• SMILES: C=C1CC(OC(=O)C(C(=O)OC2CC(=C)N(C)C(C)(C)C2)C(CCCC)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(=C)N1C
• InChI: InChI=1S/C39H60N2O5/c1-15-16-17-30(27-21-31(37(5,6)7)34(42)32(22-27)38(8,9)10)33(35(43)45-28-18-24(2)40(13)25(3)19-28)36(44)46-29-20-26(4)41(14)39(11,12)23-29/h21-22,28-30,33,42H,2-4,15-20,23H2,1,5-14H3
• InChIKey: NLMJIZQXLPFZHV-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.92
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate?

The IUPAC name of 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate (CID 89228879) is 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate.

What is the SMILES notation for 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate?

The canonical SMILES for 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate is C=C1CC(OC(=O)C(C(=O)OC2CC(=C)N(C)C(C)(C)C2)C(CCCC)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(=C)N1C.

What is the InChIKey of 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate?

The InChIKey is NLMJIZQXLPFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N2O5/c1-15-16-17-30(27-21-31(37(5,6)7)34(42)32(22-27)38(8,9)10)33(35(43)45-28-18-24(2)40(13)25(3)19-28)36(44)46-29-20-26(4)41(14)39(11,12)23-29/h21-22,28-30,33,42H,2-4,15-20,23H2,1,5-14H3.

What are the key properties of 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate?

1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate has a molecular weight of 636.92 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate is sourced from PubChem (CID 89228879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).