4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine

C123H165N3O18 — CID 159180503

About 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine

4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine (PubChem CID 159180503) has the molecular formula C123H165N3O18 and a molecular weight of 1973.68 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine.

Molecular Properties

• Compound Name: 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine
• PubChem CID: 159180503
• Molecular Formula: C123H165N3O18
• Molecular Weight: 1973.68 g/mol
• Exact Mass: 1972.21
• IUPAC Name: 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine
• SMILES: CC(C)CCOc1ccc2c(c1)OCCC2.CC(C)CCOc1ccc2c(c1)OCCCC2.CC(C)CCOc1ccc2cccnc2c1.CC(C)CCOc1cccc2c1OCC2.CC(C)CCOc1cccc2c1OCCCO2.CC(C)CCOc1cccc2c1OCCO2.CC(C)CCOc1cccc2c1OCO2.CC(C)CCOc1cccc2ncccc12.CC(C)CCOc1cnc2ccccc2c1
• InChI: InChI=1S/C15H22O2.3C14H17NO.C14H20O3.C14H20O2.C13H18O3.C13H18O2.C12H16O3/c1-12(2)8-10-16-14-7-6-13-5-3-4-9-17-15(13)11-14;1-11(2)8-10-16-14-7-3-6-13-12(14)5-4-9-15-13;1-11(2)7-9-16-13-6-5-12-4-3-8-15-14(12)10-13;1-11(2)7-8-16-13-9-12-5-3-4-6-14(12)15-10-13;1-11(2)7-10-16-13-6-3-5-12-14(13)17-9-4-8-15-12;1-11(2)7-9-15-13-6-5-12-4-3-8-16-14(12)10-13;1-10(2)6-7-14-11-4-3-5-12-13(11)16-9-8-15-12;1-10(2)6-8-14-12-5-3-4-11-7-9-15-13(11)12;1-9(2)6-7-13-10-4-3-5-11-12(10)15-8-14-11/h6-7,11-12H,3-5,8-10H2,1-2H3;3-7,9,11H,8,10H2,1-2H3;3-6,8,10-11H,7,9H2,1-2H3;3-6,9-11H,7-8H2,1-2H3;3,5-6,11H,4,7-10H2,1-2H3;5-6,10-11H,3-4,7-9H2,1-2H3;3-5,10H,6-9H2,1-2H3;3-5,10H,6-9H2,1-2H3;3-5,9H,6-8H2,1-2H3
• InChIKey: KMVCIPPJGKRTJO-UHFFFAOYSA-N
• XLogP: 30.28
• TPSA: 204.81 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1973.68
LogP ≤ 5	30.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine?

The IUPAC name of 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine (CID 159180503) is 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine.

What is the SMILES notation for 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine?

The canonical SMILES for 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine is CC(C)CCOc1ccc2c(c1)OCCC2.CC(C)CCOc1ccc2c(c1)OCCCC2.CC(C)CCOc1ccc2cccnc2c1.CC(C)CCOc1cccc2c1OCC2.CC(C)CCOc1cccc2c1OCCCO2.CC(C)CCOc1cccc2c1OCCO2.CC(C)CCOc1cccc2c1OCO2.CC(C)CCOc1cccc2ncccc12.CC(C)CCOc1cnc2ccccc2c1.

What is the InChIKey of 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine?

The InChIKey is KMVCIPPJGKRTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.3C14H17NO.C14H20O3.C14H20O2.C13H18O3.C13H18O2.C12H16O3/c1-12(2)8-10-16-14-7-6-13-5-3-4-9-17-15(13)11-14;1-11(2)8-10-16-14-7-3-6-13-12(14)5-4-9-15-13;1-11(2)7-9-16-13-6-5-12-4-3-8-15-14(12)10-13;1-11(2)7-8-16-13-9-12-5-3-4-6-14(12)15-10-13;1-11(2)7-10-16-13-6-3-5-12-14(13)17-9-4-8-15-12;1-11(2)7-9-15-13-6-5-12-4-3-8-16-14(12)10-13;1-10(2)6-7-14-11-4-3-5-12-13(11)16-9-8-15-12;1-10(2)6-8-14-12-5-3-4-11-7-9-15-13(11)12;1-9(2)6-7-13-10-4-3-5-11-12(10)15-8-14-11/h6-7,11-12H,3-5,8-10H2,1-2H3;3-7,9,11H,8,10H2,1-2H3;3-6,8,10-11H,7,9H2,1-2H3;3-6,9-11H,7-8H2,1-2H3;3,5-6,11H,4,7-10H2,1-2H3;5-6,10-11H,3-4,7-9H2,1-2H3;3-5,10H,6-9H2,1-2H3;3-5,10H,6-9H2,1-2H3;3-5,9H,6-8H2,1-2H3.

What are the key properties of 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine?

4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine has a molecular weight of 1973.68 g/mol, XLogP of 30.28, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylbutoxy)-1,3-benzodioxole;6-(3-methylbutoxy)-3,4-dihydro-2H-1,5-benzodioxepine;5-(3-methylbutoxy)-2,3-dihydro-1,4-benzodioxine;7-(3-methylbutoxy)-2,3-dihydro-1-benzofuran;7-(3-methylbutoxy)-3,4-dihydro-2H-chromene;3-(3-methylbutoxy)quinoline;5-(3-methylbutoxy)quinoline;7-(3-methylbutoxy)quinoline;8-(3-methylbutoxy)-2,3,4,5-tetrahydro-1-benzoxepine is sourced from PubChem (CID 159180503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).