2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole
C161H208N6O12S2 — CID 159513976
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole
SMILESCC(C)Cc1ccc2c(c1)CC(C)(C)O2.CC(C)Cc1ccc2c(c1)CCO2.CC(C)Cc1ccc2c(c1)OCC(C)(C)O2.CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2c(c1)OCO2.CC(C)Cc1ccc2cn[nH]c2c1.CC(C)Cc1ccc2cnn(C)c2c1.CC(C)Cc1ccc2cnoc2c1.CC(C)Cc1ccc2cnsc2c1.Cc1cc2cc(CC(C)C)ccc2o1.Cc1cc2ccc(CC(C)C)cc2o1.Cc1cc2ccc(CC(C)C)cc2s1.Cc1oc2ccc(CC(C)C)cc2c1C
InChIInChI=1S/C14H20O2.C14H20O.C14H18O.2C13H16O.C13H16S.C12H16N2.C12H16O2.C12H16O.C11H14N2.C11H13NO.C11H13NS.C11H14O2/c1-10(2)7-11-5-6-12-13(8-11)15-9-14(3,4)16-12;1-10(2)7-11-5-6-13-12(8-11)9-14(3,4)15-13;1-9(2)7-12-5-6-14-13(8-12)10(3)11(4)15-14;1-9(2)6-11-4-5-13-12(8-11)7-10(3)14-13;2*1-9(2)6-11-4-5-12-7-10(3)14-13(12)8-11;1-9(2)6-10-4-5-11-8-13-14(3)12(11)7-10;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;3*1-8(2)5-9-3-4-10-7-12-13-11(10)6-9;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h5-6,8,10H,7,9H2,1-4H3;5-6,8,10H,7,9H2,1-4H3;5-6,8-9H,7H2,1-4H3;4*4-5,7-9H,6H2,1-3H3;3-4,8-9H,5-7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;3-4,6-8H,5H2,1-2H3,(H,12,13);2*3-4,6-8H,5H2,1-2H3;3-4,6,8H,5,7H2,1-2H3
InChIKeyMAYHFUUCKJHBRL-UHFFFAOYSA-N
MW2483.60 g/mol
LogP43.71
Rot. Bonds26
About 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole
2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole (PubChem CID 159513976) has the molecular formula C161H208N6O12S2 and a molecular weight of 2483.60 g/mol. Its IUPAC name is 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole.
Molecular Properties
| Compound Name | 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole |
|---|---|
| PubChem CID | 159513976 |
| Molecular Formula | C161H208N6O12S2 |
| Molecular Weight | 2483.60 g/mol |
| Exact Mass | 2481.53 |
| IUPAC Name | 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole |
| SMILES | CC(C)Cc1ccc2c(c1)CC(C)(C)O2.CC(C)Cc1ccc2c(c1)CCO2.CC(C)Cc1ccc2c(c1)OCC(C)(C)O2.CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2c(c1)OCO2.CC(C)Cc1ccc2cn[nH]c2c1.CC(C)Cc1ccc2cnn(C)c2c1.CC(C)Cc1ccc2cnoc2c1.CC(C)Cc1ccc2cnsc2c1.Cc1cc2cc(CC(C)C)ccc2o1.Cc1cc2ccc(CC(C)C)cc2o1.Cc1cc2ccc(CC(C)C)cc2s1.Cc1oc2ccc(CC(C)C)cc2c1C |
| InChI | InChI=1S/C14H20O2.C14H20O.C14H18O.2C13H16O.C13H16S.C12H16N2.C12H16O2.C12H16O.C11H14N2.C11H13NO.C11H13NS.C11H14O2/c1-10(2)7-11-5-6-12-13(8-11)15-9-14(3,4)16-12;1-10(2)7-11-5-6-13-12(8-11)9-14(3,4)15-13;1-9(2)7-12-5-6-14-13(8-12)10(3)11(4)15-14;1-9(2)6-11-4-5-13-12(8-11)7-10(3)14-13;2*1-9(2)6-11-4-5-12-7-10(3)14-13(12)8-11;1-9(2)6-10-4-5-11-8-13-14(3)12(11)7-10;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;3*1-8(2)5-9-3-4-10-7-12-13-11(10)6-9;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h5-6,8,10H,7,9H2,1-4H3;5-6,8,10H,7,9H2,1-4H3;5-6,8-9H,7H2,1-4H3;4*4-5,7-9H,6H2,1-3H3;3-4,8-9H,5-7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;3-4,6-8H,5H2,1-2H3,(H,12,13);2*3-4,6-8H,5H2,1-2H3;3-4,6,8H,5,7H2,1-2H3 |
| InChIKey | MAYHFUUCKJHBRL-UHFFFAOYSA-N |
| XLogP | 43.71 |
| TPSA | 198.68 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 181 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2483.60 |
| LogP ≤ 5 | 43.71 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole?
The IUPAC name of 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole (CID 159513976) is 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole.
What is the SMILES notation for 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole?
The canonical SMILES for 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole is CC(C)Cc1ccc2c(c1)CC(C)(C)O2.CC(C)Cc1ccc2c(c1)CCO2.CC(C)Cc1ccc2c(c1)OCC(C)(C)O2.CC(C)Cc1ccc2c(c1)OCCO2.CC(C)Cc1ccc2c(c1)OCO2.CC(C)Cc1ccc2cn[nH]c2c1.CC(C)Cc1ccc2cnn(C)c2c1.CC(C)Cc1ccc2cnoc2c1.CC(C)Cc1ccc2cnsc2c1.Cc1cc2cc(CC(C)C)ccc2o1.Cc1cc2ccc(CC(C)C)cc2o1.Cc1cc2ccc(CC(C)C)cc2s1.Cc1oc2ccc(CC(C)C)cc2c1C.
What is the InChIKey of 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole?
The InChIKey is MAYHFUUCKJHBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2.C14H20O.C14H18O.2C13H16O.C13H16S.C12H16N2.C12H16O2.C12H16O.C11H14N2.C11H13NO.C11H13NS.C11H14O2/c1-10(2)7-11-5-6-12-13(8-11)15-9-14(3,4)16-12;1-10(2)7-11-5-6-13-12(8-11)9-14(3,4)15-13;1-9(2)7-12-5-6-14-13(8-12)10(3)11(4)15-14;1-9(2)6-11-4-5-13-12(8-11)7-10(3)14-13;2*1-9(2)6-11-4-5-12-7-10(3)14-13(12)8-11;1-9(2)6-10-4-5-11-8-13-14(3)12(11)7-10;1-9(2)7-10-3-4-11-12(8-10)14-6-5-13-11;1-9(2)7-10-3-4-12-11(8-10)5-6-13-12;3*1-8(2)5-9-3-4-10-7-12-13-11(10)6-9;1-8(2)5-9-3-4-10-11(6-9)13-7-12-10/h5-6,8,10H,7,9H2,1-4H3;5-6,8,10H,7,9H2,1-4H3;5-6,8-9H,7H2,1-4H3;4*4-5,7-9H,6H2,1-3H3;3-4,8-9H,5-7H2,1-2H3;3-4,8-9H,5-7H2,1-2H3;3-4,6-8H,5H2,1-2H3,(H,12,13);2*3-4,6-8H,5H2,1-2H3;3-4,6,8H,5,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole?
2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole has a molecular weight of 2483.60 g/mol, XLogP of 43.71, 26 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(2-methylpropyl)-3H-1,4-benzodioxine;2,2-dimethyl-5-(2-methylpropyl)-3H-1-benzofuran;2,3-dimethyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-5-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzofuran;2-methyl-6-(2-methylpropyl)-1-benzothiophene;1-methyl-6-(2-methylpropyl)indazole;5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-1,2-benzothiazole;6-(2-methylpropyl)-1,2-benzoxazole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine;5-(2-methylpropyl)-2,3-dihydro-1-benzofuran;6-(2-methylpropyl)-1H-indazole is sourced from PubChem (CID 159513976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159513976 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.