amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane

C82H155BCeF3N10O45S- — CID 158409272

IUPACamino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane
SMILESC.C.C.C1CCOC1.C1CCOC1.CCOC(=O)C1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCOC(=O)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(=O)CC1.CCOC(=O)C1(C)CCC2(CC1)OCCO2.CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCC2(CC1)OCCO2.NO[N+](=O)[O-].NO[N+](=O)[O-].NO[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCO.[Ce].[NH2-]
InChIInChI=1S/C16H27BO4.C12H20O4.C11H15F3O5S.C11H18O4.C10H16O3.C9H14O3.2C4H8O.C2H6O2.3CH4.Ce.3H2N2O3.3HNO3.H2N/c1-7-19-13(18)16(6)10-8-12(9-11-16)17-20-14(2,3)15(4,5)21-17;1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12;1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10;1-2-12-9(11)7-3-5-8(10)6-4-7;2*1-2-4-5-3-1;3-1-2-4;;;;;3*1-5-2(3)4;3*2-1(3)4;/h8H,7,9-11H2,1-6H3;3-9H2,1-2H3;4H,3,5-7H2,1-2H3;9H,2-8H2,1H3;3-7H2,1-2H3;7H,2-6H2,1H3;2*1-4H2;3-4H,1-2H2;3*1H4;;3*1H2;3*(H,2,3,4);1H2/q;;;;;;;;;;;;;;;;;;;-1
InChIKeyBKZJGQBMNIXZCA-UHFFFAOYSA-N
MW2241.16 g/mol
LogP11.50
Rot. Bonds19

About amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane

amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane (PubChem CID 158409272) has the molecular formula C82H155BCeF3N10O45S- and a molecular weight of 2241.16 g/mol. Its IUPAC name is amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane.

Molecular Properties

Compound Nameamino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane
PubChem CID158409272
Molecular FormulaC82H155BCeF3N10O45S-
Molecular Weight2241.16 g/mol
Exact Mass2239.90
IUPAC Nameamino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane
SMILESC.C.C.C1CCOC1.C1CCOC1.CCOC(=O)C1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCOC(=O)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(=O)CC1.CCOC(=O)C1(C)CCC2(CC1)OCCO2.CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCC2(CC1)OCCO2.NO[N+](=O)[O-].NO[N+](=O)[O-].NO[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCO.[Ce].[NH2-]
InChIInChI=1S/C16H27BO4.C12H20O4.C11H15F3O5S.C11H18O4.C10H16O3.C9H14O3.2C4H8O.C2H6O2.3CH4.Ce.3H2N2O3.3HNO3.H2N/c1-7-19-13(18)16(6)10-8-12(9-11-16)17-20-14(2,3)15(4,5)21-17;1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12;1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10;1-2-12-9(11)7-3-5-8(10)6-4-7;2*1-2-4-5-3-1;3-1-2-4;;;;;3*1-5-2(3)4;3*2-1(3)4;/h8H,7,9-11H2,1-6H3;3-9H2,1-2H3;4H,3,5-7H2,1-2H3;9H,2-8H2,1H3;3-7H2,1-2H3;7H,2-6H2,1H3;2*1-4H2;3-4H,1-2H2;3*1H4;;3*1H2;3*(H,2,3,4);1H2/q;;;;;;;;;;;;;;;;;;;-1
InChIKeyBKZJGQBMNIXZCA-UHFFFAOYSA-N
XLogP11.50
TPSA808.39 Ų
H-Bond Donors8
H-Bond Acceptors45
Rotatable Bonds19
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002241.16
LogP ≤ 511.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane with MolForge

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Related Compounds

ethyl (1S)-1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
CID 129379274
ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 159011584
(1-methyl-3,6-dihydro-2H-pyridin-4-yl) trifluoromethanesulfonate;1-methylpiperidin-4-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 159909322
2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[4-[4-(methoxymethyl)cyclohexyl]cyclohexen-1-yl] trifluoromethanesulfonate
CID 159580066
4-(4,4-dimethylcyclohexyl)cyclohexan-1-one;[4-(4,4-dimethylcyclohexyl)cyclohexen-1-yl] trifluoromethanesulfonate
CID 158756842
(4,4-diethoxycyclohexyl)methoxymethylbenzene;1,4-dioxaspiro[4.5]decan-8-ylmethanol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;4-(phenylmethoxymethyl)cyclohexan-1-one;8-(phenylmethoxymethyl)-1,4-dioxaspiro[4.5]decane;trimethyl-(2-trimethylsilyloxycyclobuten-1-yl)oxysilane
CID 160685005
1-oxaspiro[5.5]undec-9-en-9-yl trifluoromethanesulfonate
CID 118962993
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
lithium;alumane;ethyl 8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate;hydride;oxolane;[8-(3,3,3-trifluoropropyl)-1,4-dioxaspiro[4.5]decan-8-yl]methanol
CID 158254956
ethyl (1S,5S,6R)-3-(trifluoromethylsulfonyloxy)bicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 86692389
tert-butyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate;[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158790732
ethyl 4-fluoro-4-methylcyclohexane-1-carboxylate;hydrofluoride
CID 143101970

Frequently Asked Questions

What is the IUPAC name of amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane?
The IUPAC name of amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane (CID 158409272) is amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane.
What is the SMILES notation for amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane?
The canonical SMILES for amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane is C.C.C.C1CCOC1.C1CCOC1.CCOC(=O)C1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CCOC(=O)C1(C)CC=C(OS(=O)(=O)C(F)(F)F)CC1.CCOC(=O)C1(C)CCC(=O)CC1.CCOC(=O)C1(C)CCC2(CC1)OCCO2.CCOC(=O)C1CCC(=O)CC1.CCOC(=O)C1CCC2(CC1)OCCO2.NO[N+](=O)[O-].NO[N+](=O)[O-].NO[N+](=O)[O-].O=[N+]([O-])O.O=[N+]([O-])O.O=[N+]([O-])O.OCCO.[Ce].[NH2-].
What is the InChIKey of amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane?
The InChIKey is BKZJGQBMNIXZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BO4.C12H20O4.C11H15F3O5S.C11H18O4.C10H16O3.C9H14O3.2C4H8O.C2H6O2.3CH4.Ce.3H2N2O3.3HNO3.H2N/c1-7-19-13(18)16(6)10-8-12(9-11-16)17-20-14(2,3)15(4,5)21-17;1-3-14-10(13)11(2)4-6-12(7-5-11)15-8-9-16-12;1-3-18-9(15)10(2)6-4-8(5-7-10)19-20(16,17)11(12,13)14;1-2-13-10(12)9-3-5-11(6-4-9)14-7-8-15-11;1-3-13-9(12)10(2)6-4-8(11)5-7-10;1-2-12-9(11)7-3-5-8(10)6-4-7;2*1-2-4-5-3-1;3-1-2-4;;;;;3*1-5-2(3)4;3*2-1(3)4;/h8H,7,9-11H2,1-6H3;3-9H2,1-2H3;4H,3,5-7H2,1-2H3;9H,2-8H2,1H3;3-7H2,1-2H3;7H,2-6H2,1H3;2*1-4H2;3-4H,1-2H2;3*1H4;;3*1H2;3*(H,2,3,4);1H2/q;;;;;;;;;;;;;;;;;;;-1.
What are the key properties of amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane?
amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane has a molecular weight of 2241.16 g/mol, XLogP of 11.50, 19 rotatable bonds, 8 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for amino nitrate;azanide;cerium;ethane-1,2-diol;ethyl 1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 8-methyl-1,4-dioxaspiro[4.5]decane-8-carboxylate;ethyl 1-methyl-4-oxocyclohexane-1-carboxylate;ethyl 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxylate;ethyl 1-methyl-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate;ethyl 4-oxocyclohexane-1-carboxylate;methane;tris(nitric acid);oxolane is sourced from PubChem (CID 158409272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).