2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate

C113H195NO36 — CID 158147330

IUPAC2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
SMILESCCC(C)(C)C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C107H183NO34.C6H12O2/c1-6-9-55-89(7-2)88-142-104(123)70-39-23-53-85-139-102(121)68-37-21-51-83-137-100(119)66-35-19-49-81-135-98(117)64-33-17-47-79-133-96(115)62-31-15-45-77-131-94(113)60-29-13-43-75-129-92(111)58-27-11-41-73-127-90(109)56-25-10-40-72-126-91(110)57-26-12-42-74-128-93(112)59-28-14-44-76-130-95(114)61-30-16-46-78-132-97(116)63-32-18-48-80-134-99(118)65-34-20-50-82-136-101(120)67-36-22-52-84-138-103(122)69-38-24-54-86-141-106(125)108-71-87-140-105(124)107(4,5)8-3;1-4-6(2,3)5(7)8/h89H,6-88H2,1-5H3,(H,108,125);4H2,1-3H3,(H,7,8)
InChIKeyFURGGXHMXLWRHS-UHFFFAOYSA-N
MW2143.77 g/mol
LogP21.97
Rot. Bonds103

About 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate

2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate (PubChem CID 158147330) has the molecular formula C113H195NO36 and a molecular weight of 2143.77 g/mol. Its IUPAC name is 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate.

Molecular Properties

Compound Name2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
PubChem CID158147330
Molecular FormulaC113H195NO36
Molecular Weight2143.77 g/mol
Exact Mass2142.35
IUPAC Name2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
SMILESCCC(C)(C)C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
InChIInChI=1S/C107H183NO34.C6H12O2/c1-6-9-55-89(7-2)88-142-104(123)70-39-23-53-85-139-102(121)68-37-21-51-83-137-100(119)66-35-19-49-81-135-98(117)64-33-17-47-79-133-96(115)62-31-15-45-77-131-94(113)60-29-13-43-75-129-92(111)58-27-11-41-73-127-90(109)56-25-10-40-72-126-91(110)57-26-12-42-74-128-93(112)59-28-14-44-76-130-95(114)61-30-16-46-78-132-97(116)63-32-18-48-80-134-99(118)65-34-20-50-82-136-101(120)67-36-22-52-84-138-103(122)69-38-24-54-86-141-106(125)108-71-87-140-105(124)107(4,5)8-3;1-4-6(2,3)5(7)8/h89H,6-88H2,1-5H3,(H,108,125);4H2,1-3H3,(H,7,8)
InChIKeyFURGGXHMXLWRHS-UHFFFAOYSA-N
XLogP21.97
TPSA496.43 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds103
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002143.77
LogP ≤ 521.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate with MolForge

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Related Compounds

decakis[2-[[6-(2-ethylhexoxy)-6-oxohexoxy]carbonylamino]ethyl] 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid
CID 159184921
2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 123950168
butan-2-ylbenzene;2,2-dimethylbutanoic acid;2-ethylbenzo[de]isoquinoline-1,3-dione;[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 158316387
[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 58107919
butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2,2-dimethylbutanoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;2-ethylhexyl 6-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethylcarbamoyloxy]hexanoate;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)
CID 161273822
bis(2-ethylhexyl) decanedioate;dinonyl hexanedioate
CID 23616703
7-O-(2-ethylhexyl) 1-O-tetradecyl heptanedioate
CID 91717937
6-O-(2-ethylhexyl) 1-O-tetradecyl hexanedioate
CID 91713297
butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid
CID 161473193
2-[1-[4-(6-butoxy-6-oxohexoxy)-4-oxobutanoyl]oxy-3-(2,2-dimethylbutanoyloxy)propan-2-yl]oxycarbonylbenzoic acid;tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)acetyl]benzoic acid
CID 161303692
2-ethylhexyl 9-(3-ethylheptanoyloxy)nonanoate
CID 13071650
2-(2,2-dimethylbutanoyloxy)ethylphosphonic acid;3-methylbutyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
CID 123668561

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The IUPAC name of 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate (CID 158147330) is 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate.
What is the SMILES notation for 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The canonical SMILES for 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate is CCC(C)(C)C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.
What is the InChIKey of 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
The InChIKey is FURGGXHMXLWRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H183NO34.C6H12O2/c1-6-9-55-89(7-2)88-142-104(123)70-39-23-53-85-139-102(121)68-37-21-51-83-137-100(119)66-35-19-49-81-135-98(117)64-33-17-47-79-133-96(115)62-31-15-45-77-131-94(113)60-29-13-43-75-129-92(111)58-27-11-41-73-127-90(109)56-25-10-40-72-126-91(110)57-26-12-42-74-128-93(112)59-28-14-44-76-130-95(114)61-30-16-46-78-132-97(116)63-32-18-48-80-134-99(118)65-34-20-50-82-136-101(120)67-36-22-52-84-138-103(122)69-38-24-54-86-141-106(125)108-71-87-140-105(124)107(4,5)8-3;1-4-6(2,3)5(7)8/h89H,6-88H2,1-5H3,(H,108,125);4H2,1-3H3,(H,7,8).
What are the key properties of 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate?
2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate has a molecular weight of 2143.77 g/mol, XLogP of 21.97, 103 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutanoic acid;[6-[6-[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate is sourced from PubChem (CID 158147330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).