1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate

C95H173F3O17 — CID 159074973

IUPAC1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3.CCC(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O3.C17H25F3O3.C17H26O4.C17H28O3.C16H24O4.10CH4/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;1-4-17(2,3)16(19)21-9-20-15-12-6-10-5-11(8-12)14(18)13(15)7-10;1-3-12(2)16(18)20-11-19-10-17-7-13-4-14(8-17)6-15(5-13)9-17;1-3-9(2)16(18)20-8-19-15-12-5-10-4-11(7-12)14(17)13(15)6-10;;;;;;;;;;/h13-15H,4-12H2,1-3H3;10-14H,3-9H2,1-2H3;10-13,15H,4-9H2,1-3H3;12-15H,3-11H2,1-2H3;9-13,15H,3-8H2,1-2H3;10*1H4
InChIKeyKADBQIHNLRBXCP-UHFFFAOYSA-N
MW1644.41 g/mol
LogP24.09
Rot. Bonds27

About 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate (PubChem CID 159074973) has the molecular formula C95H173F3O17 and a molecular weight of 1644.41 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate.

Molecular Properties

Compound Name1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate
PubChem CID159074973
Molecular FormulaC95H173F3O17
Molecular Weight1644.41 g/mol
Exact Mass1643.26
IUPAC Name1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3.CCC(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O3.C17H25F3O3.C17H26O4.C17H28O3.C16H24O4.10CH4/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;1-4-17(2,3)16(19)21-9-20-15-12-6-10-5-11(8-12)14(18)13(15)7-10;1-3-12(2)16(18)20-11-19-10-17-7-13-4-14(8-17)6-15(5-13)9-17;1-3-9(2)16(18)20-8-19-15-12-5-10-4-11(7-12)14(17)13(15)6-10;;;;;;;;;;/h13-15H,4-12H2,1-3H3;10-14H,3-9H2,1-2H3;10-13,15H,4-9H2,1-3H3;12-15H,3-11H2,1-2H3;9-13,15H,3-8H2,1-2H3;10*1H4
InChIKeyKADBQIHNLRBXCP-UHFFFAOYSA-N
XLogP24.09
TPSA211.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.41
LogP ≤ 524.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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'}

Analyze 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate with MolForge

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Related Compounds

1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
(4-oxo-2-adamantyl)oxymethyl (2S)-2,3,3-trimethylbutanoate
CID 89187047
cycloheptyloxymethyl 2,2-dimethylbutanoate;cycloheptyloxymethyl 2-methylbutanoate;cycloheptyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclohexylmethoxymethyl 2,2-dimethylbutanoate;cyclohexyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;cyclopentylmethoxymethyl 2,2-dimethylbutanoate;cyclopentyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane
CID 157260103
cyclohexylmethoxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;cyclohexylmethoxymethyl 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(4-oxo-2-adamantyl)oxymethyl 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 161407391
[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 122499993
2-adamantyloxymethyl 2-methylbutanoate;ethane
CID 91040572
1-adamantylmethyl 2-methyl-2-(trifluoromethyl)butanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate;(1,3,3,4,5,5,6,6,7,7-decafluoro-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 123571644
methane;(4-oxo-2-adamantyl)oxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 160989366
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-(1-ethylcyclohexyl)oxy-3-oxopropyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 159946317
1-adamantylmethoxymethyl 10-(2,2-dimethylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;1-adamantylmethoxymethyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 162094763
(4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate
CID 71000328

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate?
The IUPAC name of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate (CID 159074973) is 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate.
What is the SMILES notation for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate?
The canonical SMILES for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C(=O)OCOC1C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C)C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3.CCC(C)(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OCOC1C2CC3CC(C2)C(=O)C1C3.CCC(C)C(=O)OCOCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate?
The InChIKey is KADBQIHNLRBXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3.C17H25F3O3.C17H26O4.C17H28O3.C16H24O4.10CH4/c1-4-17(2,3)16(19)21-12-20-11-18-8-13-5-14(9-18)7-15(6-13)10-18;1-3-16(2,17(18,19)20)15(21)23-9-22-14-12-5-10-4-11(7-12)8-13(14)6-10;1-4-17(2,3)16(19)21-9-20-15-12-6-10-5-11(8-12)14(18)13(15)7-10;1-3-12(2)16(18)20-11-19-10-17-7-13-4-14(8-17)6-15(5-13)9-17;1-3-9(2)16(18)20-8-19-15-12-5-10-4-11(7-12)14(17)13(15)6-10;;;;;;;;;;/h13-15H,4-12H2,1-3H3;10-14H,3-9H2,1-2H3;10-13,15H,4-9H2,1-3H3;12-15H,3-11H2,1-2H3;9-13,15H,3-8H2,1-2H3;10*1H4.
What are the key properties of 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate?
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate has a molecular weight of 1644.41 g/mol, XLogP of 24.09, 27 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxymethyl 2,2-dimethylbutanoate;1-adamantylmethoxymethyl 2-methylbutanoate;2-adamantyloxymethyl 2-methyl-2-(trifluoromethyl)butanoate;methane;(4-oxo-2-adamantyl)oxymethyl 2,2-dimethylbutanoate;(4-oxo-2-adamantyl)oxymethyl 2-methylbutanoate is sourced from PubChem (CID 159074973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).