2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

C107H187F9O20 — CID 159816854

IUPAC2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
InChIInChI=1S/C19H32O2.C18H28F6O4.C16H24O2.C15H28O2.C14H28O2.C9H15F3O2.2C8H16O3/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;2*1-4-8(2,3)7(10)11-6-5-9/h13-15H,6-12H2,1-5H3;10-12,26-27H,6-9H2,1-5H3;8-11H,7H2,1-6H3;12H,6-11H2,1-5H3;12H,6-11H2,1-5H3;6H,5H2,1-4H3;2*9H,4-6H2,1-3H3
InChIKeyNLSJIZFCTIYRNB-UHFFFAOYSA-N
MW1964.63 g/mol
LogP27.00
Rot. Bonds35

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 159816854) has the molecular formula C107H187F9O20 and a molecular weight of 1964.63 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID159816854
Molecular FormulaC107H187F9O20
Molecular Weight1964.63 g/mol
Exact Mass1963.35
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC
InChIInChI=1S/C19H32O2.C18H28F6O4.C16H24O2.C15H28O2.C14H28O2.C9H15F3O2.2C8H16O3/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;2*1-4-8(2,3)7(10)11-6-5-9/h13-15H,6-12H2,1-5H3;10-12,26-27H,6-9H2,1-5H3;8-11H,7H2,1-6H3;12H,6-11H2,1-5H3;12H,6-11H2,1-5H3;6H,5H2,1-4H3;2*9H,4-6H2,1-3H3
InChIKeyNLSJIZFCTIYRNB-UHFFFAOYSA-N
XLogP27.00
TPSA291.32 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001964.63
LogP ≤ 527.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate with MolForge

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Related Compounds

1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,2-dimethylbutanoic acid;2-ethylhexyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158125303
1-tert-butyl-4-(2-methylbutan-2-yl)benzene;2,4-dimethylpentan-3-yl 2,2-dimethylbutanoate;bis(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate);bis(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
CID 158047239
(4,4-dimethyl-10-oxo-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-yl) 2,2-dimethylbutanoate;[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 123888253
1-butan-2-yl-4-tert-butylbenzene;4-butan-2-ylphenol;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;bis(cyclohexyl 2,2-dimethylbutanoate);tris(2-ethylhexyl 2,2-dimethylbutanoate);bis((1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate)
CID 158878977
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 164986973
1-butan-2-yl-4-tert-butylbenzene;1-butan-2-yl-3,5-ditert-butylbenzene;tris(2-ethylhexyl 2,2-dimethylbutanoate);bis(1,1,1-trifluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carboxylate)
CID 158561910
1-adamantyl 2,2-dimethylbutanoate;4-butan-2-ylphenol;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;bis((1-ethylcyclopentyl) 2,2-dimethylbutanoate);tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 161085549
1-butan-2-yl-4-tert-butylbenzene;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(1,1,1,3,3,3-hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 3-O-(1,1,1-trifluoropropan-2-yl) 2-(2,2-dimethylbutanoyloxy)propanedioate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 159854441
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2,2-dimethylbutanoate;(5,5,5-trifluoro-4-hydroxy-4-methylpentyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 160534772
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate
CID 160689333
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;butan-2-ylbenzene;(4-tert-butylcyclohexyl) 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl-trimethylsilane;methane;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;2-trimethylsilylethyl 2,2-dimethylbutanoate;bis(3-trimethylsilylpropyl 2,2-dimethylbutanoate)
CID 161159454

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate (CID 159816854) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)Oc1ccc(C(C)(C)C)cc1.CCCCC(CC)COC(=O)C(C)(C)CC.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is NLSJIZFCTIYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C18H28F6O4.C16H24O2.C15H28O2.C14H28O2.C9H15F3O2.2C8H16O3/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-7-16(5,6)14(17)18-13-10-8-12(9-11-13)15(2,3)4;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-5-8(3,4)7(13)14-6(2)9(10,11)12;2*1-4-8(2,3)7(10)11-6-5-9/h13-15H,6-12H2,1-5H3;10-12,26-27H,6-9H2,1-5H3;8-11H,7H2,1-6H3;12H,6-11H2,1-5H3;12H,6-11H2,1-5H3;6H,5H2,1-4H3;2*9H,4-6H2,1-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate?
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1964.63 g/mol, XLogP of 27.00, 35 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(4-tert-butylphenyl) 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 159816854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).