butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid

C52H78N2O10 — CID 161473193

About butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid

butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid (PubChem CID 161473193) has the molecular formula C52H78N2O10 and a molecular weight of 891.20 g/mol. Its IUPAC name is butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid.

Molecular Properties

• Compound Name: butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid
• PubChem CID: 161473193
• Molecular Formula: C52H78N2O10
• Molecular Weight: 891.20 g/mol
• Exact Mass: 890.57
• IUPAC Name: butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid
• SMILES: CCC(C)C(=O)O.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C23H43NO6.C14H11NO2.C10H14.C5H10O2/c1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(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;1-3-4(2)5(6)7/h19H,6-18H2,1-5H3,(H,24,27);3-8H,2H2,1H3;4-9H,3H2,1-2H3;4H,3H2,1-2H3,(H,6,7)
• InChIKey: WDJAKHHHUSGPKX-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 165.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.20
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid?

The IUPAC name of butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid (CID 161473193) is butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid.

What is the SMILES notation for butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid?

The canonical SMILES for butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid is CCC(C)C(=O)O.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid?

The InChIKey is WDJAKHHHUSGPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO6.C14H11NO2.C10H14.C5H10O2/c1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(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;1-3-4(2)5(6)7/h19H,6-18H2,1-5H3,(H,24,27);3-8H,2H2,1H3;4-9H,3H2,1-2H3;4H,3H2,1-2H3,(H,6,7).

What are the key properties of butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid?

butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid has a molecular weight of 891.20 g/mol, XLogP of 11.78, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid is sourced from PubChem (CID 161473193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).