[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate

C22H25NO15 — CID 46913440

IUPAC[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC(C)C(=O)OCC(=O)OCC(=O)OCC(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C22H25NO15/c1-14(37-22(29)16-7-3-4-8-17(16)38-15(2)24)21(28)35-13-20(27)34-12-19(26)33-11-18(25)32-9-5-6-10-36-23(30)31/h3-4,7-8,14H,5-6,9-13H2,1-2H3
InChIKeyXCAVAYKRIUVPNU-UHFFFAOYSA-N
MW543.43 g/mol
LogP0.32
Rot. Bonds16

About [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate

[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate (PubChem CID 46913440) has the molecular formula C22H25NO15 and a molecular weight of 543.43 g/mol. Its IUPAC name is [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
PubChem CID46913440
Molecular FormulaC22H25NO15
Molecular Weight543.43 g/mol
Exact Mass543.12
IUPAC Name[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OC(C)C(=O)OCC(=O)OCC(=O)OCC(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C22H25NO15/c1-14(37-22(29)16-7-3-4-8-17(16)38-15(2)24)21(28)35-13-20(27)34-12-19(26)33-11-18(25)32-9-5-6-10-36-23(30)31/h3-4,7-8,14H,5-6,9-13H2,1-2H3
InChIKeyXCAVAYKRIUVPNU-UHFFFAOYSA-N
XLogP0.32
TPSA210.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.43
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

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Related Compounds

[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate
CID 70671082
[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate
CID 58083681
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate
CID 159740220
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
4-oxopentyl 2-acetyloxybenzoate
CID 89129205
2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate
CID 90323498
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
1-(dimethylamino)ethyl 2-acetyloxybenzoate
CID 21481334
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-acetyloxybenzoate
CID 41313422

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate?
The IUPAC name of [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate (CID 46913440) is [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate?
The canonical SMILES for [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OC(C)C(=O)OCC(=O)OCC(=O)OCC(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate?
The InChIKey is XCAVAYKRIUVPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO15/c1-14(37-22(29)16-7-3-4-8-17(16)38-15(2)24)21(28)35-13-20(27)34-12-19(26)33-11-18(25)32-9-5-6-10-36-23(30)31/h3-4,7-8,14H,5-6,9-13H2,1-2H3.
What are the key properties of [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate?
[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate has a molecular weight of 543.43 g/mol, XLogP of 0.32, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 46913440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).