[2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)

C88H140O9 — CID 159489734

IUPAC[2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)
SMILESC.C.CC.CCC(C)c1ccc(OCC(=O)OC2(CC(C)(C)C)C3CC4CC2CC(C)(C4)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2(CCC(C)C)C3CC4CC2CC(C)(C4)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2(CCC(C)C)C3CC4CC2CC(C)(C4)C3)cc1
InChIInChI=1S/3C28H42O3.C2H6.2CH4/c1-7-19(2)21-8-10-24(11-9-21)30-17-25(29)31-28(18-26(3,4)5)22-12-20-13-23(28)16-27(6,14-20)15-22;2*1-6-20(4)22-7-9-25(10-8-22)30-18-26(29)31-28(12-11-19(2)3)23-13-21-14-24(28)17-27(5,15-21)16-23;1-2;;/h8-11,19-20,22-23H,7,12-18H2,1-6H3;2*7-10,19-21,23-24H,6,11-18H2,1-5H3;1-2H3;2*1H4
InChIKeyLYANESAEZWMXNJ-UHFFFAOYSA-N
MW1342.08 g/mol
LogP23.73
Rot. Bonds25

About [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)

[2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate) (PubChem CID 159489734) has the molecular formula C88H140O9 and a molecular weight of 1342.08 g/mol. Its IUPAC name is [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate).

Molecular Properties

Compound Name[2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)
PubChem CID159489734
Molecular FormulaC88H140O9
Molecular Weight1342.08 g/mol
Exact Mass1341.05
IUPAC Name[2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)
SMILESC.C.CC.CCC(C)c1ccc(OCC(=O)OC2(CC(C)(C)C)C3CC4CC2CC(C)(C4)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2(CCC(C)C)C3CC4CC2CC(C)(C4)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2(CCC(C)C)C3CC4CC2CC(C)(C4)C3)cc1
InChIInChI=1S/3C28H42O3.C2H6.2CH4/c1-7-19(2)21-8-10-24(11-9-21)30-17-25(29)31-28(18-26(3,4)5)22-12-20-13-23(28)16-27(6,14-20)15-22;2*1-6-20(4)22-7-9-25(10-8-22)30-18-26(29)31-28(12-11-19(2)3)23-13-21-14-24(28)17-27(5,15-21)16-23;1-2;;/h8-11,19-20,22-23H,7,12-18H2,1-6H3;2*7-10,19-21,23-24H,6,11-18H2,1-5H3;1-2H3;2*1H4
InChIKeyLYANESAEZWMXNJ-UHFFFAOYSA-N
XLogP23.73
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001342.08
LogP ≤ 523.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate) with MolForge

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Related Compounds

(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate
CID 59267017
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326376
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 71175045
4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
CID 144690786
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 159452852
(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473185
(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)?
The IUPAC name of [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate) (CID 159489734) is [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate).
What is the SMILES notation for [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)?
The canonical SMILES for [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate) is C.C.CC.CCC(C)c1ccc(OCC(=O)OC2(CC(C)(C)C)C3CC4CC2CC(C)(C4)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2(CCC(C)C)C3CC4CC2CC(C)(C4)C3)cc1.CCC(C)c1ccc(OCC(=O)OC2(CCC(C)C)C3CC4CC2CC(C)(C4)C3)cc1.
What is the InChIKey of [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)?
The InChIKey is LYANESAEZWMXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H42O3.C2H6.2CH4/c1-7-19(2)21-8-10-24(11-9-21)30-17-25(29)31-28(18-26(3,4)5)22-12-20-13-23(28)16-27(6,14-20)15-22;2*1-6-20(4)22-7-9-25(10-8-22)30-18-26(29)31-28(12-11-19(2)3)23-13-21-14-24(28)17-27(5,15-21)16-23;1-2;;/h8-11,19-20,22-23H,7,12-18H2,1-6H3;2*7-10,19-21,23-24H,6,11-18H2,1-5H3;1-2H3;2*1H4.
What are the key properties of [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)?
[2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate) has a molecular weight of 1342.08 g/mol, XLogP of 23.73, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate) is sourced from PubChem (CID 159489734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).