8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid

C36H66N2O6 — CID 67795929

About 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid

8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid (PubChem CID 67795929) has the molecular formula C36H66N2O6 and a molecular weight of 622.93 g/mol. Its IUPAC name is 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid.

Molecular Properties

• Compound Name: 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid
• PubChem CID: 67795929
• Molecular Formula: C36H66N2O6
• Molecular Weight: 622.93 g/mol
• Exact Mass: 622.49
• IUPAC Name: 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O
• InChI: InChI=1S/C36H66N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(39)37-27-24-21-20-22-25-30(34(41)42)28-38-33(40)32-35(2,3)29-43-36(4,5)44-32/h13-14,30,32H,6-12,15-29H2,1-5H3,(H,37,39)(H,38,40)(H,41,42)/b14-13-
• InChIKey: RTMMXRUMIYFRIP-YPKPFQOOSA-N
• XLogP: 8.09
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.93
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid?

The IUPAC name of 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid (CID 67795929) is 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid.

What is the SMILES notation for 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid?

The canonical SMILES for 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O.

What is the InChIKey of 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid?

The InChIKey is RTMMXRUMIYFRIP-YPKPFQOOSA-N. The full InChI is InChI=1S/C36H66N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(39)37-27-24-21-20-22-25-30(34(41)42)28-38-33(40)32-35(2,3)29-43-36(4,5)44-32/h13-14,30,32H,6-12,15-29H2,1-5H3,(H,37,39)(H,38,40)(H,41,42)/b14-13-.

What are the key properties of 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid?

8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid has a molecular weight of 622.93 g/mol, XLogP of 8.09, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(Z)-octadec-9-enoyl]amino]-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]octanoic acid is sourced from PubChem (CID 67795929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).