1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate

C26H39ClN2O6 — CID 143381133

About 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate

1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate (PubChem CID 143381133) has the molecular formula C26H39ClN2O6 and a molecular weight of 511.06 g/mol. Its IUPAC name is 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate.

Molecular Properties

• Compound Name: 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
• PubChem CID: 143381133
• Molecular Formula: C26H39ClN2O6
• Molecular Weight: 511.06 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate
• SMILES: C/C=C\CCCC(=O)NCCOCCO[N+](=O)[O-].Clc1cccc(OCC/C=C/C2CCCC2)c1
• InChI: InChI=1S/C15H19ClO.C11H20N2O5/c16-14-9-5-10-15(12-14)17-11-4-3-8-13-6-1-2-7-13;1-2-3-4-5-6-11(14)12-7-8-17-9-10-18-13(15)16/h3,5,8-10,12-13H,1-2,4,6-7,11H2;2-3H,4-10H2,1H3,(H,12,14)/b8-3+;3-2-
• InChIKey: OPPKWQPROSCKDI-AATQBVRTSA-N
• XLogP: 5.93
• TPSA: 99.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.06
LogP ≤ 5	5.93
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 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate?

The IUPAC name of 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate (CID 143381133) is 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate.

What is the SMILES notation for 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate?

The canonical SMILES for 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate is C/C=C\CCCC(=O)NCCOCCO[N+](=O)[O-].Clc1cccc(OCC/C=C/C2CCCC2)c1.

What is the InChIKey of 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate?

The InChIKey is OPPKWQPROSCKDI-AATQBVRTSA-N. The full InChI is InChI=1S/C15H19ClO.C11H20N2O5/c16-14-9-5-10-15(12-14)17-11-4-3-8-13-6-1-2-7-13;1-2-3-4-5-6-11(14)12-7-8-17-9-10-18-13(15)16/h3,5,8-10,12-13H,1-2,4,6-7,11H2;2-3H,4-10H2,1H3,(H,12,14)/b8-3+;3-2-.

What are the key properties of 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate?

1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate has a molecular weight of 511.06 g/mol, XLogP of 5.93, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-[(E)-4-cyclopentylbut-3-enoxy]benzene;2-[2-[[(Z)-hept-5-enoyl]amino]ethoxy]ethyl nitrate is sourced from PubChem (CID 143381133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).