2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene

C82H139F3O9 — CID 158692145

IUPAC2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1(CC)CCCC1.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)c1ccc(C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C19H32O2.C16H30O2.C15H28O2.C12H15F3.C10H20O2.C10H14O/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-7-14(3,4)13(17)18-15(5,6)16(8-2)11-9-10-12-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-11(2,3)9-5-7-10(8-6-9)12(13,14)15;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9/h13-15H,6-12H2,1-5H3;7-12H2,1-6H3;12H,6-11H2,1-5H3;5-8H,4H2,1-3H3;7H2,1-6H3;4-8,11H,3H2,1-2H3
InChIKeyIGMHLBCMTGHKLQ-UHFFFAOYSA-N
MW1326.00 g/mol
LogP24.06
Rot. Bonds19

About 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene

2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene (PubChem CID 158692145) has the molecular formula C82H139F3O9 and a molecular weight of 1326.00 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
PubChem CID158692145
Molecular FormulaC82H139F3O9
Molecular Weight1326.00 g/mol
Exact Mass1325.04
IUPAC Name2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene
SMILESCCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1(CC)CCCC1.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)c1ccc(C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1
InChIInChI=1S/C19H32O2.C16H30O2.C15H28O2.C12H15F3.C10H20O2.C10H14O/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-7-14(3,4)13(17)18-15(5,6)16(8-2)11-9-10-12-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-11(2,3)9-5-7-10(8-6-9)12(13,14)15;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9/h13-15H,6-12H2,1-5H3;7-12H2,1-6H3;12H,6-11H2,1-5H3;5-8H,4H2,1-3H3;7H2,1-6H3;4-8,11H,3H2,1-2H3
InChIKeyIGMHLBCMTGHKLQ-UHFFFAOYSA-N
XLogP24.06
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.00
LogP ≤ 524.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene with MolForge

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Related Compounds

[(4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl] 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 44399795
(1S,4aS,10aR)-6-Hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthrene-1-carboxylic acid (4aR,9S)-6-hydroxy-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydro-phenanthren-1-ylmethyl ester
CID 44400680
Tricyclo(3.3.1.1(sup 3,7))decane-1-carboxylic acid, 3-(4-hydroxyphenyl)-, methyl ester
CID 64604
(2-Ethyl-2-adamantyl) 4-(4-cyanophenyl)-2-[2-(2,6-difluoro-4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
CID 23556510
(2-Methyl-2-adamantyl) 4-hydroxy-2-[2-(4-hydroxyphenyl)propyl]-2-methyl-4-(trifluoromethyl)hexanoate
CID 59109559
[3-(4-Hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59602111
[3-(4-Hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59602112
[3-(4-Hydroxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 59602336
(2-Methyl-2-adamantyl) 2-[2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propyl]-4-(4-hydroxyphenyl)-2,4-dimethylhexanoate
CID 59917927
(2-Ethyl-2-adamantyl) 6-(4-hydroxyphenyl)-2-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]octanoate
CID 66596946
[4-(2,3-Difluoro-4-hydroxyphenyl)cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)cyclohexyl]cyclohexane-1-carboxylate
CID 68218772
[4-[2,3-Difluoro-4-(1-hydroxybutyl)phenyl]cyclohexyl] 4-[4-(2,3-difluoro-4-hydroxyphenyl)cyclohexyl]cyclohexane-1-carboxylate
CID 68218776

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene (CID 158692145) is 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene is CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1(CC)CCCC1.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)c1ccc(C(F)(F)F)cc1.CCC(C)c1ccc(O)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
The InChIKey is IGMHLBCMTGHKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.C16H30O2.C15H28O2.C12H15F3.C10H20O2.C10H14O/c1-6-17(2,3)16(20)21-18(4,5)19-10-13-7-14(11-19)9-15(8-13)12-19;1-7-14(3,4)13(17)18-15(5,6)16(8-2)11-9-10-12-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-4-11(2,3)9-5-7-10(8-6-9)12(13,14)15;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9/h13-15H,6-12H2,1-5H3;7-12H2,1-6H3;12H,6-11H2,1-5H3;5-8H,4H2,1-3H3;7H2,1-6H3;4-8,11H,3H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene?
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene has a molecular weight of 1326.00 g/mol, XLogP of 24.06, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-(1-ethylcyclopentyl)propan-2-yl 2,2-dimethylbutanoate;1-(2-methylbutan-2-yl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 158692145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).