3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide

C34H64N2O6 — CID 139473592

About 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide

3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide (PubChem CID 139473592) has the molecular formula C34H64N2O6 and a molecular weight of 596.89 g/mol. Its IUPAC name is 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide.

Molecular Properties

• Compound Name: 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide
• PubChem CID: 139473592
• Molecular Formula: C34H64N2O6
• Molecular Weight: 596.89 g/mol
• Exact Mass: 596.48
• IUPAC Name: 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide
• SMILES: CC(CCCC(C)CC(=O)NCCCOCCOCCOCCCNC(=O)CCC=O)CCC1C(C)CCCC1(C)C
• InChI: InChI=1S/C34H64N2O6/c1-28(15-16-31-30(3)13-7-17-34(31,4)5)11-6-12-29(2)27-33(39)36-19-10-22-41-24-26-42-25-23-40-21-9-18-35-32(38)14-8-20-37/h20,28-31H,6-19,21-27H2,1-5H3,(H,35,38)(H,36,39)
• InChIKey: QYPPYJFUSYREPB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.89
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide?

The IUPAC name of 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide (CID 139473592) is 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide.

What is the SMILES notation for 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide?

The canonical SMILES for 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide is CC(CCCC(C)CC(=O)NCCCOCCOCCOCCCNC(=O)CCC=O)CCC1C(C)CCCC1(C)C.

What is the InChIKey of 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide?

The InChIKey is QYPPYJFUSYREPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N2O6/c1-28(15-16-31-30(3)13-7-17-34(31,4)5)11-6-12-29(2)27-33(39)36-19-10-22-41-24-26-42-25-23-40-21-9-18-35-32(38)14-8-20-37/h20,28-31H,6-19,21-27H2,1-5H3,(H,35,38)(H,36,39).

What are the key properties of 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide?

3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide has a molecular weight of 596.89 g/mol, XLogP of 6.10, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide is sourced from PubChem (CID 139473592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).