[3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol

C29H41F3N2O11 — CID 143078461

About [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol

[3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol (PubChem CID 143078461) has the molecular formula C29H41F3N2O11 and a molecular weight of 650.64 g/mol. Its IUPAC name is [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol
• PubChem CID: 143078461
• Molecular Formula: C29H41F3N2O11
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.27
• IUPAC Name: [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol
• SMILES: CCCC/C=C\C[C@H]1CC[C@@H](O)C1/C=C/CCOc1cccc(C(F)(F)F)c1.O=COCC(CO[N+](=O)[O-])OCCO[N+](=O)[O-]
• InChI: InChI=1S/C23H31F3O2.C6H10N2O9/c1-2-3-4-5-6-10-18-14-15-22(27)21(18)13-7-8-16-28-20-12-9-11-19(17-20)23(24,25)26;9-5-14-3-6(4-17-8(12)13)15-1-2-16-7(10)11/h5-7,9,11-13,17-18,21-22,27H,2-4,8,10,14-16H2,1H3;5-6H,1-4H2/b6-5-,13-7+;/t18-,21?,22+;/m0./s1
• InChIKey: VMMLKALDEDCINE-ICIYGVFNSA-N
• XLogP: 5.52
• TPSA: 169.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol?

The IUPAC name of [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol (CID 143078461) is [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol.

What is the SMILES notation for [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol?

The canonical SMILES for [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol is CCCC/C=C\C[C@H]1CC[C@@H](O)C1/C=C/CCOc1cccc(C(F)(F)F)c1.O=COCC(CO[N+](=O)[O-])OCCO[N+](=O)[O-].

What is the InChIKey of [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol?

The InChIKey is VMMLKALDEDCINE-ICIYGVFNSA-N. The full InChI is InChI=1S/C23H31F3O2.C6H10N2O9/c1-2-3-4-5-6-10-18-14-15-22(27)21(18)13-7-8-16-28-20-12-9-11-19(17-20)23(24,25)26;9-5-14-3-6(4-17-8(12)13)15-1-2-16-7(10)11/h5-7,9,11-13,17-18,21-22,27H,2-4,8,10,14-16H2,1H3;5-6H,1-4H2/b6-5-,13-7+;/t18-,21?,22+;/m0./s1.

What are the key properties of [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol?

[3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol has a molecular weight of 650.64 g/mol, XLogP of 5.52, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-nitrooxy-2-(2-nitrooxyethoxy)propyl] formate;trans-(1R,3R)-3-[(Z)-hept-2-enyl]-2-[(E)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentan-1-ol is sourced from PubChem (CID 143078461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).