[2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C35H62N2O6 — CID 67795577

About [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

[2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 67795577) has the molecular formula C35H62N2O6 and a molecular weight of 606.89 g/mol. Its IUPAC name is [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 67795577
• Molecular Formula: C35H62N2O6
• Molecular Weight: 606.89 g/mol
• Exact Mass: 606.46
• IUPAC Name: [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NC1CCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C35H62N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30(38)37-28-22-21-23-29(28)42-31(39)25-26-36-33(40)32-34(2,3)27-41-35(4,5)43-32/h13-14,28-29,32H,6-12,15-27H2,1-5H3,(H,36,40)(H,37,38)/b14-13-
• InChIKey: GUQXEGLZVDHOGV-YPKPFQOOSA-N
• XLogP: 7.29
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.89
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 67795577) is [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

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

The canonical SMILES for [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCC/C=C\CCCCCCCC(=O)NC1CCCC1OC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C.

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

The InChIKey is GUQXEGLZVDHOGV-YPKPFQOOSA-N. The full InChI is InChI=1S/C35H62N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30(38)37-28-22-21-23-29(28)42-31(39)25-26-36-33(40)32-34(2,3)27-41-35(4,5)43-32/h13-14,28-29,32H,6-12,15-27H2,1-5H3,(H,36,40)(H,37,38)/b14-13-.

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

[2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 606.89 g/mol, XLogP of 7.29, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(Z)-octadec-9-enoyl]amino]cyclopentyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 67795577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).