Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate

C₄₀H₇₆N₂O₄ — CID 155720091

About Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate

Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate (PubChem CID 155720091) has the molecular formula C₄₀H₇₆N₂O₄ and a molecular weight of 649.06 g/mol. Its IUPAC name is heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate.

Molecular Properties

• Compound Name: Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate
• PubChem CID: 155720091
• Molecular Formula: C₄₀H₇₆N₂O₄
• Molecular Weight: 649.06 g/mol
• Exact Mass: 648.58
• IUPAC Name: heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate
• SMILES: C=CCCCCCC(CCCCCC)OC(O)CCCCCCCN(CCC#N)CCCCCCCC(=O)OCCCCCCC
• InChI: InChI=1S/C40H76N2O4/c1-4-7-10-15-22-30-38(29-21-12-9-6-3)46-40(44)32-24-17-14-19-26-35-42(36-28-33-41)34-25-18-13-16-23-31-39(43)45-37-27-20-11-8-5-2/h4,38,40,44H,1,5-32,34-37H2,2-3H3
• InChIKey: SXSZJGSODQONHS-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 82.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.06
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate?

The IUPAC name of Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate (CID 155720091) is heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate.

What is the SMILES notation for Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate?

The canonical SMILES for Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate is C=CCCCCCC(CCCCCC)OC(O)CCCCCCCN(CCC#N)CCCCCCCC(=O)OCCCCCCC.

What is the InChIKey of Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate?

The InChIKey is SXSZJGSODQONHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N2O4/c1-4-7-10-15-22-30-38(29-21-12-9-6-3)46-40(44)32-24-17-14-19-26-35-42(36-28-33-41)34-25-18-13-16-23-31-39(43)45-37-27-20-11-8-5-2/h4,38,40,44H,1,5-32,34-37H2,2-3H3.

What are the key properties of Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate?

Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate has a molecular weight of 649.06 g/mol, XLogP of 11.21, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Heptyl 8-[2-cyanoethyl-(8-hydroxy-8-tetradec-13-en-7-yloxyoctyl)amino]octanoate is sourced from PubChem (CID 155720091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155720091 — identifiers, structure, computed properties (public domain)

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