2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate

C65H120N10O30 — CID 159977875

IUPAC2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate
SMILESCCCCC(CC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCC(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCC(CCCC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCCC(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCCCC(CCCCCC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C19H36N2O6.C15H28N2O6.2C11H20N2O6.C9H16N2O6/c1-4-6-8-10-11-13-15-17(14-12-9-7-5-2)18(22)27-16-19(3,20(23)24)21(25)26;1-4-6-8-9-11-13(10-7-5-2)14(18)23-12-15(3,16(19)20)17(21)22;1-4-6-7-9(5-2)10(14)19-8-11(3,12(15)16)13(17)18;1-3-4-5-6-7-8-10(14)19-9-11(2,12(15)16)13(17)18;1-3-4-5-6-8(12)17-7-9(2,10(13)14)11(15)16/h17H,4-16H2,1-3H3;13H,4-12H2,1-3H3;9H,4-8H2,1-3H3;3-9H2,1-2H3;3-7H2,1-2H3
InChIKeyOFJQVNNBANDBHO-UHFFFAOYSA-N
MW1521.71 g/mol
LogP14.27
Rot. Bonds57

About 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate

2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate (PubChem CID 159977875) has the molecular formula C65H120N10O30 and a molecular weight of 1521.71 g/mol. Its IUPAC name is 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate.

Molecular Properties

Compound Name2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate
PubChem CID159977875
Molecular FormulaC65H120N10O30
Molecular Weight1521.71 g/mol
Exact Mass1520.82
IUPAC Name2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate
SMILESCCCCC(CC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCC(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCC(CCCC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCCC(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCCCC(CCCCCC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C19H36N2O6.C15H28N2O6.2C11H20N2O6.C9H16N2O6/c1-4-6-8-10-11-13-15-17(14-12-9-7-5-2)18(22)27-16-19(3,20(23)24)21(25)26;1-4-6-8-9-11-13(10-7-5-2)14(18)23-12-15(3,16(19)20)17(21)22;1-4-6-7-9(5-2)10(14)19-8-11(3,12(15)16)13(17)18;1-3-4-5-6-7-8-10(14)19-9-11(2,12(15)16)13(17)18;1-3-4-5-6-8(12)17-7-9(2,10(13)14)11(15)16/h17H,4-16H2,1-3H3;13H,4-12H2,1-3H3;9H,4-8H2,1-3H3;3-9H2,1-2H3;3-7H2,1-2H3
InChIKeyOFJQVNNBANDBHO-UHFFFAOYSA-N
XLogP14.27
TPSA562.90 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds57
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001521.71
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate with MolForge

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Related Compounds

dioctyl 2-ethylpentadecanedioate
CID 87116486
dibutyl 2-ethylnonadecanedioate
CID 87116783
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane
CID 171792506
dibutyl 2-octyldecanedioate
CID 126512555
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
diethyl 2-(2-methyl-2-nitropropyl)heptanedioate
CID 139389059
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931
(3-heptanoyloxy-2,2-dimethylpropyl) dodecanoate
CID 177474266
(2,2-dimethyl-3-tetradecanoyloxypropyl) tetradecanoate
CID 23049745
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
ethyl 2-ethyldocosanoate
CID 175304380

Frequently Asked Questions

What is the IUPAC name of 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate?
The IUPAC name of 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate (CID 159977875) is 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate.
What is the SMILES notation for 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate?
The canonical SMILES for 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate is CCCCC(CC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCC(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCC(CCCC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCCC(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].CCCCCCCCC(CCCCCC)C(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate?
The InChIKey is OFJQVNNBANDBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O6.C15H28N2O6.2C11H20N2O6.C9H16N2O6/c1-4-6-8-10-11-13-15-17(14-12-9-7-5-2)18(22)27-16-19(3,20(23)24)21(25)26;1-4-6-8-9-11-13(10-7-5-2)14(18)23-12-15(3,16(19)20)17(21)22;1-4-6-7-9(5-2)10(14)19-8-11(3,12(15)16)13(17)18;1-3-4-5-6-7-8-10(14)19-9-11(2,12(15)16)13(17)18;1-3-4-5-6-8(12)17-7-9(2,10(13)14)11(15)16/h17H,4-16H2,1-3H3;13H,4-12H2,1-3H3;9H,4-8H2,1-3H3;3-9H2,1-2H3;3-7H2,1-2H3.
What are the key properties of 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate?
2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate has a molecular weight of 1521.71 g/mol, XLogP of 14.27, 57 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate is sourced from PubChem (CID 159977875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).