2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate

C167H258O20 — CID 159179051

IUPAC2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)CCCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H30O2.3C16H26O2.C15H22O3.C14H22O2.C12H22O2.5C10H14O.C10H14/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;3*1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-10(2)11(13)14-12(3)8-6-5-7-9-12;5*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10/h12-15H,5-11H2,1-4H3;3*10-14H,4-9H2,1-3H3;7-11H,6H2,1-5H3;7-12H,5-6H2,1-4H3;10H,4-9H2,1-3H3;5*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyKMQOFWFNDYWJFE-UHFFFAOYSA-N
MW2585.88 g/mol
LogP45.44
Rot. Bonds37

About 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate

2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate (PubChem CID 159179051) has the molecular formula C167H258O20 and a molecular weight of 2585.88 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate
PubChem CID159179051
Molecular FormulaC167H258O20
Molecular Weight2585.88 g/mol
Exact Mass2583.92
IUPAC Name2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)CCCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C18H30O2.3C16H26O2.C15H22O3.C14H22O2.C12H22O2.5C10H14O.C10H14/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;3*1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-10(2)11(13)14-12(3)8-6-5-7-9-12;5*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10/h12-15H,5-11H2,1-4H3;3*10-14H,4-9H2,1-3H3;7-11H,6H2,1-5H3;7-12H,5-6H2,1-4H3;10H,4-9H2,1-3H3;5*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3
InChIKeyKMQOFWFNDYWJFE-UHFFFAOYSA-N
XLogP45.44
TPSA286.64 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002585.88
LogP ≤ 545.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol
CID 159431768
1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene;tris(3-butan-2-ylphenol);bis(4-butan-2-ylphenol);2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,3-diphenylbenzene;(3-butan-2-ylphenyl) acetate;(3-butan-2-ylphenyl) tert-butyl carbonate;(3-butan-2-ylphenyl) ethyl carbonate;tert-butyl 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 159748185
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate
CID 160978298
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
2-adamantyl 2-methylbutanoate;1-butan-2-yl-4-(1-ethoxyethoxy)benzene
CID 123587684
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
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 4-butan-2-ylbenzoate;[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;[2-(2-cyclopentylpropan-2-yloxy)-2-oxoethyl] 4-butan-2-ylbenzoate;(2-methyl-2-adamantyl) 4-butan-2-ylbenzoate;[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl] 4-butan-2-ylbenzoate
CID 157416147
butan-2-ylbenzene;bis(1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene);1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene;tetrakis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-3,5-diethyloxane;(1-ethylcyclopentyl) 2-methylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate
CID 157316163
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
tert-butyl [4-[6-[4-(1-cyclohexyloxyethoxy)phenyl]-2-(4-hydroxyphenyl)octan-4-yl]phenyl] carbonate
CID 54370516

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate (CID 159179051) is 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)CCCCC1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate?
The InChIKey is KMQOFWFNDYWJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.3C16H26O2.C15H22O3.C14H22O2.C12H22O2.5C10H14O.C10H14/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18;3*1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11;1-6-11(2)12-7-9-13(10-8-12)17-14(16)18-15(3,4)5;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-10(2)11(13)14-12(3)8-6-5-7-9-12;5*1-3-8(2)9-4-6-10(11)7-5-9;1-3-9(2)10-7-5-4-6-8-10/h12-15H,5-11H2,1-4H3;3*10-14H,4-9H2,1-3H3;7-11H,6H2,1-5H3;7-12H,5-6H2,1-4H3;10H,4-9H2,1-3H3;5*4-8,11H,3H2,1-2H3;4-9H,3H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate?
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate has a molecular weight of 2585.88 g/mol, XLogP of 45.44, 37 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butan-2-ylbenzene;1-butan-2-yl-4-(1-ethoxyethoxy)benzene;pentakis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;tris((2-methyl-2-adamantyl) 2-methylbutanoate);(1-methylcyclohexyl) 2-methylbutanoate is sourced from PubChem (CID 159179051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).