4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

C78H99NO7 — CID 159180909

About 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone

4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 159180909) has the molecular formula C78H99NO7 and a molecular weight of 1162.65 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

• Compound Name: 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
• PubChem CID: 159180909
• Molecular Formula: C78H99NO7
• Molecular Weight: 1162.65 g/mol
• Exact Mass: 1161.74
• IUPAC Name: 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
• SMILES: CC(C)(C)Cc1cccc2c1OC(C)(C)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.Cc1ccc2c(c1)CCCN2C(=O)c1cccc(CC(C)(C)C)c1
• InChI: InChI=1S/C22H27NO.2C21H26O2.C14H20O2/c1-16-10-11-20-18(13-16)9-6-12-23(20)21(24)19-8-5-7-17(14-19)15-22(2,3)4;2*1-20(2,3)15-17-11-8-12-18-19(17)23-21(4,22-18)14-13-16-9-6-5-7-10-16;1-13(2,3)9-10-7-6-8-11-12(10)16-14(4,5)15-11/h5,7-8,10-11,13-14H,6,9,12,15H2,1-4H3;2*5-12H,13-15H2,1-4H3;6-8H,9H2,1-5H3
• InChIKey: KMWMHGLFVHBTKU-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 75.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.65
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?

The IUPAC name of 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone (CID 159180909) is 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone.

What is the SMILES notation for 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?

The canonical SMILES for 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is CC(C)(C)Cc1cccc2c1OC(C)(C)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.CC(C)(C)Cc1cccc2c1OC(C)(CCc1ccccc1)O2.Cc1ccc2c(c1)CCCN2C(=O)c1cccc(CC(C)(C)C)c1.

What is the InChIKey of 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?

The InChIKey is KMWMHGLFVHBTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.2C21H26O2.C14H20O2/c1-16-10-11-20-18(13-16)9-6-12-23(20)21(24)19-8-5-7-17(14-19)15-22(2,3)4;2*1-20(2,3)15-17-11-8-12-18-19(17)23-21(4,22-18)14-13-16-9-6-5-7-10-16;1-13(2,3)9-10-7-6-8-11-12(10)16-14(4,5)15-11/h5,7-8,10-11,13-14H,6,9,12,15H2,1-4H3;2*5-12H,13-15H2,1-4H3;6-8H,9H2,1-5H3.

What are the key properties of 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone?

4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 1162.65 g/mol, XLogP of 19.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-2,2-dimethyl-1,3-benzodioxole;bis(4-(2,2-dimethylpropyl)-2-methyl-2-(2-phenylethyl)-1,3-benzodioxole);[3-(2,2-dimethylpropyl)phenyl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 159180909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).