1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene

C35H56F3N3O5 — CID 143381193

About 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene (PubChem CID 143381193) has the molecular formula C35H56F3N3O5 and a molecular weight of 655.84 g/mol. Its IUPAC name is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene.

Molecular Properties

• Compound Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene
• PubChem CID: 143381193
• Molecular Formula: C35H56F3N3O5
• Molecular Weight: 655.84 g/mol
• Exact Mass: 655.42
• IUPAC Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene
• SMILES: C/C=C\CCCC.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.O=CNCCCN1CCC(CCCO[N+](=O)[O-])CC1
• InChI: InChI=1S/C16H19F3O.C12H23N3O4.C7H14/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;16-11-13-6-2-7-14-8-4-12(5-9-14)3-1-10-19-15(17)18;1-3-5-7-6-4-2/h3,5,8-10,12-13H,1-2,4,6-7,11H2;11-12H,1-10H2,(H,13,16);3,5H,4,6-7H2,1-2H3/b8-3+;;5-3-
• InChIKey: IWJZUCACWPVIBA-SZENVYGZSA-N
• XLogP: 8.80
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene?

The IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene (CID 143381193) is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene.

What is the SMILES notation for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene?

The canonical SMILES for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene is C/C=C\CCCC.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.O=CNCCCN1CCC(CCCO[N+](=O)[O-])CC1.

What is the InChIKey of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene?

The InChIKey is IWJZUCACWPVIBA-SZENVYGZSA-N. The full InChI is InChI=1S/C16H19F3O.C12H23N3O4.C7H14/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;16-11-13-6-2-7-14-8-4-12(5-9-14)3-1-10-19-15(17)18;1-3-5-7-6-4-2/h3,5,8-10,12-13H,1-2,4,6-7,11H2;11-12H,1-10H2,(H,13,16);3,5H,4,6-7H2,1-2H3/b8-3+;;5-3-.

What are the key properties of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene?

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene has a molecular weight of 655.84 g/mol, XLogP of 8.80, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;3-[1-(3-formamidopropyl)piperidin-4-yl]propyl nitrate;(Z)-hept-2-ene is sourced from PubChem (CID 143381193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).