tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate

C87H194O12 — CID 158843595

IUPACtert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(CC)(CC)OC(=O)C(C)(C)CC.CCCC(C)(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C15H28O2.C14H26O2.C13H26O2.C12H24O2.C11H22O2.C10H20O2.12CH4/c1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-7-12(5,6)11(14)15-13(8-2,9-3)10-4;1-7-9-12(5,6)14-10(13)11(3,4)8-2;1-7-10(3,4)9(12)13-11(5,6)8-2;1-7-10(5,6)8(11)12-9(2,3)4;;;;;;;;;;;;/h12H,6-11H2,1-5H3;11H,6-10H2,1-5H3;7-10H2,1-6H3;7-9H2,1-6H3;7-8H2,1-6H3;7H2,1-6H3;12*1H4
InChIKeyIYNYWZQZNKPMKH-UHFFFAOYSA-N
MW1432.50 g/mol
LogP29.29
Rot. Bonds25

About tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate

tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate (PubChem CID 158843595) has the molecular formula C87H194O12 and a molecular weight of 1432.50 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate
PubChem CID158843595
Molecular FormulaC87H194O12
Molecular Weight1432.50 g/mol
Exact Mass1431.46
IUPAC Nametert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(CC)(CC)OC(=O)C(C)(C)CC.CCCC(C)(C)OC(=O)C(C)(C)CC
InChIInChI=1S/C15H28O2.C14H26O2.C13H26O2.C12H24O2.C11H22O2.C10H20O2.12CH4/c1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-7-12(5,6)11(14)15-13(8-2,9-3)10-4;1-7-9-12(5,6)14-10(13)11(3,4)8-2;1-7-10(3,4)9(12)13-11(5,6)8-2;1-7-10(5,6)8(11)12-9(2,3)4;;;;;;;;;;;;/h12H,6-11H2,1-5H3;11H,6-10H2,1-5H3;7-10H2,1-6H3;7-9H2,1-6H3;7-8H2,1-6H3;7H2,1-6H3;12*1H4
InChIKeyIYNYWZQZNKPMKH-UHFFFAOYSA-N
XLogP29.29
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.50
LogP ≤ 529.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

3-(2-adamantylmethyl)pentan-3-yl 2,2-dimethylbutanoate;3-(1-adamantyl)pentan-3-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate;tert-butyl 2,2-dimethylbutanoate;3-(cyclohexylmethyl)pentan-3-yl 2,2-dimethylbutanoate;3-cyclohexylpentan-3-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate
CID 158284325
2-cyclohexylpropan-2-yl 2-tert-butyl-2-methylpentanoate
CID 123782316
2-[4-(2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl 2,2-dimethylbutanoate
CID 58291384
2-cycloheptylpropan-2-yl 2-methyl-2-(1-methylcyclopropyl)pentanoate
CID 123993040
2-cyclohexylpropan-2-yl 2-ethyl-2,4,4-trimethylpentanoate
CID 144518122
tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972
tert-butyl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2,3-dimethylbutan-2-yl 2,2-dimethylbutanoate;methane;1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyloxy)ethyl 2,2-dimethylbutanoate
CID 158164406
bicyclo[2.2.1]heptane;bis(tert-butyl 2,2-dimethylbutanoate);2-cyclohexylbutan-2-yl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-naphthalen-1-ylbutan-2-yl 2,2-dimethylbutanoate;2-naphthalen-2-ylbutan-2-yl 2,2-dimethylbutanoate;2-naphthalen-1-ylpropan-2-yl 2,2-dimethylbutanoate;2-naphthalen-2-ylpropan-2-yl 2,2-dimethylbutanoate;2-phenylbutan-2-yl 2,2-dimethylbutanoate;2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 162103913
tert-butyl 2,2-diamino-2-cyclohexylacetate
CID 70137368
2-methylpentan-2-yl 2,2-dimethyl-3-(2-methylpentan-2-yloxy)propanoate
CID 141354214
tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate
CID 160926216
2-cyclohexylpropan-2-yl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123182543

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate (CID 158843595) is tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(CC)(CC)OC(=O)C(C)(C)CC.CCCC(C)(C)OC(=O)C(C)(C)CC.
What is the InChIKey of tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate?
The InChIKey is IYNYWZQZNKPMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.C14H26O2.C13H26O2.C12H24O2.C11H22O2.C10H20O2.12CH4/c1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-7-12(5,6)11(14)15-13(8-2,9-3)10-4;1-7-9-12(5,6)14-10(13)11(3,4)8-2;1-7-10(3,4)9(12)13-11(5,6)8-2;1-7-10(5,6)8(11)12-9(2,3)4;;;;;;;;;;;;/h12H,6-11H2,1-5H3;11H,6-10H2,1-5H3;7-10H2,1-6H3;7-9H2,1-6H3;7-8H2,1-6H3;7H2,1-6H3;12*1H4.
What are the key properties of tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate?
tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1432.50 g/mol, XLogP of 29.29, 25 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylbutanoate;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;3-ethylpentan-3-yl 2,2-dimethylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylpentan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 158843595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).