1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate

C30H41F3N2O10 — CID 143078506

About 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate (PubChem CID 143078506) has the molecular formula C30H41F3N2O10 and a molecular weight of 646.66 g/mol. Its IUPAC name is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate.

Molecular Properties

• Compound Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate
• PubChem CID: 143078506
• Molecular Formula: C30H41F3N2O10
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.27
• IUPAC Name: 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate
• SMILES: C/C=C\CCCC(=O)OCC(CO[N+](=O)[O-])OC(=O)CCCON=O.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1
• InChI: InChI=1S/C16H19F3O.C14H22N2O9/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-2-3-4-5-7-13(17)22-10-12(11-24-16(20)21)25-14(18)8-6-9-23-15-19/h3,5,8-10,12-13H,1-2,4,6-7,11H2;2-3,12H,4-11H2,1H3/b8-3+;3-2-
• InChIKey: PJYMLKBLOXSGPK-AATQBVRTSA-N
• XLogP: 7.09
• TPSA: 152.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate?

The IUPAC name of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate (CID 143078506) is 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate.

What is the SMILES notation for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate?

The canonical SMILES for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate is C/C=C\CCCC(=O)OCC(CO[N+](=O)[O-])OC(=O)CCCON=O.FC(F)(F)c1cccc(OCC/C=C/C2CCCC2)c1.

What is the InChIKey of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate?

The InChIKey is PJYMLKBLOXSGPK-AATQBVRTSA-N. The full InChI is InChI=1S/C16H19F3O.C14H22N2O9/c17-16(18,19)14-9-5-10-15(12-14)20-11-4-3-8-13-6-1-2-7-13;1-2-3-4-5-7-13(17)22-10-12(11-24-16(20)21)25-14(18)8-6-9-23-15-19/h3,5,8-10,12-13H,1-2,4,6-7,11H2;2-3,12H,4-11H2,1H3/b8-3+;3-2-.

What are the key properties of 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate?

1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate has a molecular weight of 646.66 g/mol, XLogP of 7.09, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-cyclopentylbut-3-enoxy]-3-(trifluoromethyl)benzene;[3-nitrooxy-2-(4-nitrosooxybutanoyloxy)propyl] (Z)-hept-5-enoate is sourced from PubChem (CID 143078506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).