tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate

C161H248O27 — CID 160538290

IUPACtris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate
SMILESC=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C19H24O2.C17H28O2.C17H24O2.2C16H26O3.C13H24O2.C13H22O2.2C10H16O4.3C10H14O/c1-6-18(2,3)17(20)21-19(4,5)16-12-11-14-9-7-8-10-15(14)13-16;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,6H2,1-5H3;11-14H,5-10H2,1-4H3;5-7,10-11H,4,8-9,12-13H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;6H,2,5,7-10H2,1,3-4H3;2*7H,4-6H2,1-3H3;3*4-8,11H,3H2,1-2H3
InChIKeyQWLFPKQUUCNJQW-UHFFFAOYSA-N
MW2615.73 g/mol
LogP38.20
Rot. Bonds37

About tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate

tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 160538290) has the molecular formula C161H248O27 and a molecular weight of 2615.73 g/mol. Its IUPAC name is tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Nametris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate
PubChem CID160538290
Molecular FormulaC161H248O27
Molecular Weight2615.73 g/mol
Exact Mass2613.80
IUPAC Nametris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate
SMILESC=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C19H24O2.C17H28O2.C17H24O2.2C16H26O3.C13H24O2.C13H22O2.2C10H16O4.3C10H14O/c1-6-18(2,3)17(20)21-19(4,5)16-12-11-14-9-7-8-10-15(14)13-16;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,6H2,1-5H3;11-14H,5-10H2,1-4H3;5-7,10-11H,4,8-9,12-13H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;6H,2,5,7-10H2,1,3-4H3;2*7H,4-6H2,1-3H3;3*4-8,11H,3H2,1-2H3
InChIKeyQWLFPKQUUCNJQW-UHFFFAOYSA-N
XLogP38.20
TPSA390.45 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds37
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002615.73
LogP ≤ 538.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

4-butan-2-ylphenol;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 162183353
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 165010277
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2-methylbutanoate
CID 91298843
[2-(1-ethenylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(1-methylcyclopent-2-en-1-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
CID 160546031
4-butan-2-ylphenol;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol;methane;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161020334
(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 161219407
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-methylbutan-2-yloxycarbonyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159237618
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);tris((2-methyl-2-adamantyl) 2,2-dimethylbutanoate);bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 158326491
1-O-(3-hydroxy-1-adamantyl) 3-O-(2-methyl-2-adamantyl) 5-O-(2-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59197519
4-butan-2-ylphenol;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 159338709
2-(1-adamantyl)butan-2-yl 2,2-dimethylbutanoate;tris(4-butan-2-ylphenol);2-(cyclopenten-1-yl)propan-2-yl 2,2-dimethylbutanoate;(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;3-methylpent-1-en-3-yl 2,2-dimethylbutanoate
CID 160535865
(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;methane;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 159042345

Frequently Asked Questions

What is the IUPAC name of tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The IUPAC name of tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate (CID 160538290) is tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate.
What is the SMILES notation for tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The canonical SMILES for tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate is C=CC1(OC(=O)C(C)(C)CC)CCCC1.CCC(C)(C)C(=O)OC(C)(C)c1ccc2ccccc2c1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC1(c2ccccc2)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
The InChIKey is QWLFPKQUUCNJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.C17H28O2.C17H24O2.2C16H26O3.C13H24O2.C13H22O2.2C10H16O4.3C10H14O/c1-6-18(2,3)17(20)21-19(4,5)16-12-11-14-9-7-8-10-15(14)13-16;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-4-16(2,3)15(18)19-17(12-8-9-13-17)14-10-6-5-7-11-14;2*1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,6H2,1-5H3;11-14H,5-10H2,1-4H3;5-7,10-11H,4,8-9,12-13H2,1-3H3;2*11-12,18H,4-10H2,1-3H3;5-10H2,1-4H3;6H,2,5,7-10H2,1,3-4H3;2*7H,4-6H2,1-3H3;3*4-8,11H,3H2,1-2H3.
What are the key properties of tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate?
tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 2615.73 g/mol, XLogP of 38.20, 37 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-butan-2-ylphenol);(1-ethenylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(1-phenylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 160538290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).