[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate

C21H23NO15 — CID 46913438

About [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate

[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate (PubChem CID 46913438) has the molecular formula C21H23NO15 and a molecular weight of 529.41 g/mol. Its IUPAC name is [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate.

Molecular Properties

• Compound Name: [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
• PubChem CID: 46913438
• Molecular Formula: C21H23NO15
• Molecular Weight: 529.41 g/mol
• Exact Mass: 529.11
• IUPAC Name: [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
• SMILES: CC(=O)Oc1ccccc1C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C21H23NO15/c1-14(23)37-16-7-3-2-6-15(16)21(28)35-13-20(27)34-12-19(26)33-11-18(25)32-10-17(24)31-8-4-5-9-36-22(29)30/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: ZLRVYTIVIFOGRB-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 210.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate?

The IUPAC name of [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate (CID 46913438) is [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate.

What is the SMILES notation for [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate?

The canonical SMILES for [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCC(=O)OCC(=O)OCC(=O)OCC(=O)OCCCCO[N+](=O)[O-].

What is the InChIKey of [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate?

The InChIKey is ZLRVYTIVIFOGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO15/c1-14(23)37-16-7-3-2-6-15(16)21(28)35-13-20(27)34-12-19(26)33-11-18(25)32-10-17(24)31-8-4-5-9-36-22(29)30/h2-3,6-7H,4-5,8-13H2,1H3.

What are the key properties of [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate?

[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate has a molecular weight of 529.41 g/mol, XLogP of -0.07, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate is sourced from PubChem (CID 46913438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).