1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate

C77H115F15O12 — CID 91465947

IUPAC1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F.CCC(C)(C(=O)OC1(C)CCCC1)C(F)(F)F.CCC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(C(=O)OCC(C)C)C1C2)C(F)(F)F
InChIInChI=1S/C18H27F3O4.C17H25F3O2.C16H23F3O2.C14H21F3O2.C12H19F3O2/c1-5-17(4,18(19,20)21)16(23)25-14-8-11-6-12(14)13(7-11)15(22)24-9-10(2)3;1-4-15(2,17(18,19)20)14(21)22-16(3)12-6-10-5-11(8-12)9-13(16)7-10;1-3-14(2,16(17,18)19)13(20)21-15-7-10-4-11(8-15)6-12(5-10)9-15;1-4-12(2,14(15,16)17)11(18)19-13(3)8-9-5-6-10(13)7-9;1-4-11(3,12(13,14)15)9(16)17-10(2)7-5-6-8-10/h10-14H,5-9H2,1-4H3;10-13H,4-9H2,1-3H3;10-12H,3-9H2,1-2H3;9-10H,4-8H2,1-3H3;4-8H2,1-3H3
InChIKeyFEZSAEAUWFWGTM-UHFFFAOYSA-N
MW1517.72 g/mol
LogP21.25
Rot. Bonds18

About 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate

1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91465947) has the molecular formula C77H115F15O12 and a molecular weight of 1517.72 g/mol. Its IUPAC name is 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91465947
Molecular FormulaC77H115F15O12
Molecular Weight1517.72 g/mol
Exact Mass1516.81
IUPAC Name1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F.CCC(C)(C(=O)OC1(C)CCCC1)C(F)(F)F.CCC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(C(=O)OCC(C)C)C1C2)C(F)(F)F
InChIInChI=1S/C18H27F3O4.C17H25F3O2.C16H23F3O2.C14H21F3O2.C12H19F3O2/c1-5-17(4,18(19,20)21)16(23)25-14-8-11-6-12(14)13(7-11)15(22)24-9-10(2)3;1-4-15(2,17(18,19)20)14(21)22-16(3)12-6-10-5-11(8-12)9-13(16)7-10;1-3-14(2,16(17,18)19)13(20)21-15-7-10-4-11(8-15)6-12(5-10)9-15;1-4-12(2,14(15,16)17)11(18)19-13(3)8-9-5-6-10(13)7-9;1-4-11(3,12(13,14)15)9(16)17-10(2)7-5-6-8-10/h10-14H,5-9H2,1-4H3;10-13H,4-9H2,1-3H3;10-12H,3-9H2,1-2H3;9-10H,4-8H2,1-3H3;4-8H2,1-3H3
InChIKeyFEZSAEAUWFWGTM-UHFFFAOYSA-N
XLogP21.25
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001517.72
LogP ≤ 521.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate (CID 91465947) is 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F.CCC(C)(C(=O)OC1(C)CC2CCC1C2)C(F)(F)F.CCC(C)(C(=O)OC1(C)CCCC1)C(F)(F)F.CCC(C)(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F.CCC(C)(C(=O)OC1CC2CC(C(=O)OCC(C)C)C1C2)C(F)(F)F.
What is the InChIKey of 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FEZSAEAUWFWGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3O4.C17H25F3O2.C16H23F3O2.C14H21F3O2.C12H19F3O2/c1-5-17(4,18(19,20)21)16(23)25-14-8-11-6-12(14)13(7-11)15(22)24-9-10(2)3;1-4-15(2,17(18,19)20)14(21)22-16(3)12-6-10-5-11(8-12)9-13(16)7-10;1-3-14(2,16(17,18)19)13(20)21-15-7-10-4-11(8-15)6-12(5-10)9-15;1-4-12(2,14(15,16)17)11(18)19-13(3)8-9-5-6-10(13)7-9;1-4-11(3,12(13,14)15)9(16)17-10(2)7-5-6-8-10/h10-14H,5-9H2,1-4H3;10-13H,4-9H2,1-3H3;10-12H,3-9H2,1-2H3;9-10H,4-8H2,1-3H3;4-8H2,1-3H3.
What are the key properties of 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate?
1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1517.72 g/mol, XLogP of 21.25, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;2-methylpropyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91465947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).