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

C107H170N2O28 — CID 158316387

About 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

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 (PubChem CID 158316387) has the molecular formula C107H170N2O28 and a molecular weight of 1932.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158316387
• Molecular Formula: C107H170N2O28
• Molecular Weight: 1932.52 g/mol
• Exact Mass: 1931.19
• IUPAC Name: 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
• SMILES: CCC(C)(C)C(=O)O.CCC(C)c1ccccc1.CCCCC(CC)COC(=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.CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C77H133NO24.C14H11NO2.C10H14.C6H12O2/c1-6-9-40-64(7-2)63-102-74(88)50-29-18-38-60-99-72(86)48-27-16-36-58-97-70(84)46-25-14-34-56-95-68(82)44-23-12-32-54-93-66(80)42-21-10-30-52-91-65(79)41-20-11-31-53-92-67(81)43-22-13-33-55-94-69(83)45-24-15-35-57-96-71(85)47-26-17-37-59-98-73(87)49-28-19-39-61-101-76(90)78-51-62-100-75(89)77(4,5)8-3;1-2-15-13(16)10-7-3-5-9-6-4-8-11(12(9)10)14(15)17;1-3-9(2)10-7-5-4-6-8-10;1-4-6(2,3)5(7)8/h64H,6-63H2,1-5H3,(H,78,90);3-8H,2H2,1H3;4-9H,3H2,1-2H3;4H2,1-3H3,(H,7,8)
• InChIKey: GOHRVGCMCBGMMF-UHFFFAOYSA-N
• XLogP: 22.11
• TPSA: 402.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 76
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1932.52
LogP ≤ 5	22.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(C)(C)C(=O)O.CCC(C)c1ccccc1.CCCCC(CC)COC(=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.CCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 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?

The InChIKey is GOHRVGCMCBGMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H133NO24.C14H11NO2.C10H14.C6H12O2/c1-6-9-40-64(7-2)63-102-74(88)50-29-18-38-60-99-72(86)48-27-16-36-58-97-70(84)46-25-14-34-56-95-68(82)44-23-12-32-54-93-66(80)42-21-10-30-52-91-65(79)41-20-11-31-53-92-67(81)43-22-13-33-55-94-69(83)45-24-15-35-57-96-71(85)47-26-17-37-59-98-73(87)49-28-19-39-61-101-76(90)78-51-62-100-75(89)77(4,5)8-3;1-2-15-13(16)10-7-3-5-9-6-4-8-11(12(9)10)14(15)17;1-3-9(2)10-7-5-4-6-8-10;1-4-6(2,3)5(7)8/h64H,6-63H2,1-5H3,(H,78,90);3-8H,2H2,1H3;4-9H,3H2,1-2H3;4H2,1-3H3,(H,7,8).

What are the key properties of 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?

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 has a molecular weight of 1932.52 g/mol, XLogP of 22.11, 76 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158316387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).