3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium

C149H266F6N6O20 — CID 161202025

IUPAC3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium
SMILESCC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])Cc1ccccc1
InChIInChI=1S/C17H24F2O4.4C16H36N.C13H18F2O3.C12H16F2O3.C11H8O3.C9H20N.C8H8O2.C8H16O2.C7H18NO3/c1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;1-10(2,3)9-7-5-4-6-8-9;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-8(2-5-9,3-6-10)4-7-11/h9-13H,3-8H2,1-2H3,(H,20,21);4*5-16H2,1-4H3;7-10,16H,1-6H2,(H,17,18);6-9,17H,1-5H2,(H,15,16);1-6,12H,(H,13,14);9H,4-8H2,1-3H3;1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);9-11H,2-7H2,1H3/q;4*+1;;;;+1;;;+1/p-6
InChIKeyUVCJLXVFXCEQLK-UHFFFAOYSA-H
MW2575.78 g/mol
LogP26.80
Rot. Bonds74

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium (PubChem CID 161202025) has the molecular formula C149H266F6N6O20 and a molecular weight of 2575.78 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium
PubChem CID161202025
Molecular FormulaC149H266F6N6O20
Molecular Weight2575.78 g/mol
Exact Mass2573.99
IUPAC Name3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium
SMILESCC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])Cc1ccccc1
InChIInChI=1S/C17H24F2O4.4C16H36N.C13H18F2O3.C12H16F2O3.C11H8O3.C9H20N.C8H8O2.C8H16O2.C7H18NO3/c1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;1-10(2,3)9-7-5-4-6-8-9;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-8(2-5-9,3-6-10)4-7-11/h9-13H,3-8H2,1-2H3,(H,20,21);4*5-16H2,1-4H3;7-10,16H,1-6H2,(H,17,18);6-9,17H,1-5H2,(H,15,16);1-6,12H,(H,13,14);9H,4-8H2,1-3H3;1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);9-11H,2-7H2,1H3/q;4*+1;;;;+1;;;+1/p-6
InChIKeyUVCJLXVFXCEQLK-UHFFFAOYSA-H
XLogP26.80
TPSA388.46 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds74
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002575.78
LogP ≤ 526.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium with MolForge

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Related Compounds

adamantane-1-carboxylate;4-(anthracene-9-carbonyloxy)butane-1-sulfonate;3-benzoylbenzoate;bis(4-tert-butylphenyl)iodanium;bis[4-(2-methylbutan-2-yl)phenyl]iodanium;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;cyclohexanecarboxylate;bis(cyclohexyl(trimethyl)azanium);bis(diphenyliodanium);3-(2-methylbutan-2-yl)cyclohexan-1-one;3-(naphthalene-2-carbonyloxy)propane-1-sulfonate;octanoate;2-phenylacetate;tris(tetrabutylazanium);tetrakis(2-methoxyethyl)azanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;2,4,6-tri(propan-2-yl)benzenesulfonate;bis(tris(2-hydroxyethyl)-methylazanium)
CID 159585347
adamantane-1-carboxylate;2-carboxyphenolate;4-chlorobenzoate;cyclohexanecarboxylate;4-methoxybenzoate;2-(4-methoxyphenyl)acetate;pentanoate;phenylsulfanium;propanoate;acetate
CID 159872947
6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium
CID 14479936
benzyl-hexadecyl-dimethylazanium;2-carboxy-4-dodecanoylphenolate
CID 54707469
3-carboxynaphthalen-1-olate;tetrabutylazanium
CID 139892829
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-phenylpropanoate;tetrabutylazanium
CID 164672874
cyclopentyl(triphenyl)phosphanium;heptanoate
CID 19082498
2-acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;2-carboxy-5-(trifluoromethyl)phenolate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-methoxyacetate;2-methoxy-2-methylpropanoate;bis(octanoate);phenol;2-phenoxyacetate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;hexaacetate
CID 159057406
3-(6,8-diiodospiro[4H-1,3-benzodioxine-2,4'-adamantane]-1'-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164746863
bis(benzyl-dodecyl-dimethylazanium);butanedioate
CID 118659054
3-(adamantane-1-carbonyloxy)-3-phenylpropanoate
CID 140784123

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium?
The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium (CID 161202025) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium?
The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium is CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CCCCCCCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.C[N+](C)(C)C1CCCCC1.C[N+](CCO)(CCO)CCO.O=C(O)c1cc2ccccc2cc1[O-].O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])Cc1ccccc1.
What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium?
The InChIKey is UVCJLXVFXCEQLK-UHFFFAOYSA-H. The full InChI is InChI=1S/C17H24F2O4.4C16H36N.C13H18F2O3.C12H16F2O3.C11H8O3.C9H20N.C8H8O2.C8H16O2.C7H18NO3/c1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;4*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;1-10(2,3)9-7-5-4-6-8-9;9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-8(2-5-9,3-6-10)4-7-11/h9-13H,3-8H2,1-2H3,(H,20,21);4*5-16H2,1-4H3;7-10,16H,1-6H2,(H,17,18);6-9,17H,1-5H2,(H,15,16);1-6,12H,(H,13,14);9H,4-8H2,1-3H3;1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);9-11H,2-7H2,1H3/q;4*+1;;;;+1;;;+1/p-6.
What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium?
3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium has a molecular weight of 2575.78 g/mol, XLogP of 26.80, 74 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-carboxynaphthalen-2-olate;cyclohexyl(trimethyl)azanium;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;octanoate;2-phenylacetate;tetrakis(tetrabutylazanium);tris(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 161202025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).