[(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate

C36H65NO6 — CID 162225985

About [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate

[(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate (PubChem CID 162225985) has the molecular formula C36H65NO6 and a molecular weight of 607.92 g/mol. Its IUPAC name is [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate
• PubChem CID: 162225985
• Molecular Formula: C36H65NO6
• Molecular Weight: 607.92 g/mol
• Exact Mass: 607.48
• IUPAC Name: [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate
• SMILES: CC(=O)CCCC[C@H](NC(=O)[C@@H](CC(=O)CCCCCOC(=O)C(CC(C)(C)C)CC(C)(C)C)C(C)C)C(=O)C(C)(C)C
• InChI: InChI=1S/C36H65NO6/c1-25(2)29(32(41)37-30(31(40)36(10,11)12)20-16-15-18-26(3)38)22-28(39)19-14-13-17-21-43-33(42)27(23-34(4,5)6)24-35(7,8)9/h25,27,29-30H,13-24H2,1-12H3,(H,37,41)/t29-,30-/m0/s1
• InChIKey: ZUTQMIWQURCTSE-KYJUHHDHSA-N
• XLogP: 8.06
• TPSA: 106.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.92
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate?

The IUPAC name of [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate (CID 162225985) is [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate.

What is the SMILES notation for [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate?

The canonical SMILES for [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate is CC(=O)CCCC[C@H](NC(=O)[C@@H](CC(=O)CCCCCOC(=O)C(CC(C)(C)C)CC(C)(C)C)C(C)C)C(=O)C(C)(C)C.

What is the InChIKey of [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate?

The InChIKey is ZUTQMIWQURCTSE-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H65NO6/c1-25(2)29(32(41)37-30(31(40)36(10,11)12)20-16-15-18-26(3)38)22-28(39)19-14-13-17-21-43-33(42)27(23-34(4,5)6)24-35(7,8)9/h25,27,29-30H,13-24H2,1-12H3,(H,37,41)/t29-,30-/m0/s1.

What are the key properties of [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate?

[(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate has a molecular weight of 607.92 g/mol, XLogP of 8.06, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S)-8-[[(4S)-2,2-dimethyl-3,9-dioxodecan-4-yl]carbamoyl]-9-methyl-6-oxodecyl] 2-(2,2-dimethylpropyl)-4,4-dimethylpentanoate is sourced from PubChem (CID 162225985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).