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)

C103H188O21 — CID 161085549

IUPAC1-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)
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C16H26O2.C15H28O2.2C13H24O2.C10H14O.4C9H18O3/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;4*1-5-9(2,3)8(10)12-7-6-11-4/h11-13H,4-10H2,1-3H3;12H,6-11H2,1-5H3;2*5-10H2,1-4H3;4-8,11H,3H2,1-2H3;4*5-7H2,1-4H3
InChIKeyUGLPYSNDBMUOES-UHFFFAOYSA-N
MW1762.62 g/mol
LogP24.99
Rot. Bonds37

About 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)

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) (PubChem CID 161085549) has the molecular formula C103H188O21 and a molecular weight of 1762.62 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-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)
PubChem CID161085549
Molecular FormulaC103H188O21
Molecular Weight1762.62 g/mol
Exact Mass1761.36
IUPAC Name1-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)
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1
InChIInChI=1S/C16H26O2.C15H28O2.2C13H24O2.C10H14O.4C9H18O3/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;4*1-5-9(2,3)8(10)12-7-6-11-4/h11-13H,4-10H2,1-3H3;12H,6-11H2,1-5H3;2*5-10H2,1-4H3;4-8,11H,3H2,1-2H3;4*5-7H2,1-4H3
InChIKeyUGLPYSNDBMUOES-UHFFFAOYSA-N
XLogP24.99
TPSA267.55 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001762.62
LogP ≤ 524.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Launch Full Analysis

Related Compounds

tris(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(tert-butyl 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 159046280
[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;tert-butyl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;2-cyclohexylpropan-2-yl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[3-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159197448
4-butan-2-ylphenol;(4-butan-2-ylphenyl) acetate;(2-ethyl-2-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 160559299
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)propan-2-yl 2,2-dimethylbutanoate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 123756996
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-butan-2-ylphenol;2,3,4-trimethylpent-3-en-2-yl 2,2-dimethylbutanoate
CID 158966534
2-adamantyloxymethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2,2-dimethylbutanoic acid
CID 162138438
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;2-cyclohexylbutan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 161140854
tert-butyl 3-butan-2-ylbenzoate;2-cyclohexylpropan-2-yl 3-butan-2-ylbenzoate;2-cyclopentylpropan-2-yl 3-butan-2-ylbenzoate;(1-ethylcyclohexyl) 4-butan-2-ylbenzoate;(1-ethylcyclopentyl) 3-butan-2-ylbenzoate;2-methylbutan-2-yl 3-butan-2-ylbenzoate;(1-methylcyclopentyl) 3-butan-2-ylbenzoate
CID 160673572
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.
What is the InChIKey of 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)?
The InChIKey is UGLPYSNDBMUOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C15H28O2.2C13H24O2.C10H14O.4C9H18O3/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;2*1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-3-8(2)9-4-6-10(11)7-5-9;4*1-5-9(2,3)8(10)12-7-6-11-4/h11-13H,4-10H2,1-3H3;12H,6-11H2,1-5H3;2*5-10H2,1-4H3;4-8,11H,3H2,1-2H3;4*5-7H2,1-4H3.
What are the key properties of 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)?
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) has a molecular weight of 1762.62 g/mol, XLogP of 24.99, 37 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 161085549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).