[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide

C31H48N2O6 — CID 164855443

About [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide

[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide (PubChem CID 164855443) has the molecular formula C31H48N2O6 and a molecular weight of 544.73 g/mol. Its IUPAC name is [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide.

Molecular Properties

• Compound Name: [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
• PubChem CID: 164855443
• Molecular Formula: C31H48N2O6
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.35
• IUPAC Name: [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide
• SMILES: C/C=C\CCCC(=O)NCC.O=C(CCCCCO[N+](=O)[O-])OC(/C=C/C1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C22H31NO5.C9H17NO/c24-22(13-5-2-8-18-27-23(25)26)28-21(17-15-20-11-6-7-12-20)16-14-19-9-3-1-4-10-19;1-3-5-6-7-8-9(11)10-4-2/h1,3-4,9-10,15,17,20-21H,2,5-8,11-14,16,18H2;3,5H,4,6-8H2,1-2H3,(H,10,11)/b17-15+;5-3-
• InChIKey: AAXLKYJMEJLUEN-YLVKFYBPSA-N
• XLogP: 6.91
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	6.91
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide?

The IUPAC name of [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide (CID 164855443) is [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide.

What is the SMILES notation for [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide?

The canonical SMILES for [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide is C/C=C\CCCC(=O)NCC.O=C(CCCCCO[N+](=O)[O-])OC(/C=C/C1CCCC1)CCc1ccccc1.

What is the InChIKey of [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide?

The InChIKey is AAXLKYJMEJLUEN-YLVKFYBPSA-N. The full InChI is InChI=1S/C22H31NO5.C9H17NO/c24-22(13-5-2-8-18-27-23(25)26)28-21(17-15-20-11-6-7-12-20)16-14-19-9-3-1-4-10-19;1-3-5-6-7-8-9(11)10-4-2/h1,3-4,9-10,15,17,20-21H,2,5-8,11-14,16,18H2;3,5H,4,6-8H2,1-2H3,(H,10,11)/b17-15+;5-3-.

What are the key properties of [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide?

[(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide has a molecular weight of 544.73 g/mol, XLogP of 6.91, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-cyclopentyl-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate;(Z)-N-ethylhept-5-enamide is sourced from PubChem (CID 164855443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).