4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one

C79H114N4O9 — CID 160669025

About 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one

4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one (PubChem CID 160669025) has the molecular formula C79H114N4O9 and a molecular weight of 1263.80 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one
• PubChem CID: 160669025
• Molecular Formula: C79H114N4O9
• Molecular Weight: 1263.80 g/mol
• Exact Mass: 1262.86
• IUPAC Name: 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CC(C)(C)c1cccc2c1OCO2.CN1C(=O)COc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C.Cn1c(=O)oc2ccccc21.c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C14H19NO.C13H19NO.C11H14O2.C9H9NO2.C9H10O.C8H7NO2.3C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-10-7-4-2-3-5-8(7)12-6-9(10)11;1-2-6-9-8(4-1)5-3-7-10-9;1-9-6-4-2-3-5-7(6)11-8(9)10;3*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;4-6H,7H2,1-3H3;2-5H,6H2,1H3;1-2,4,6H,3,5,7H2;2-5H,1H3;3*1-4H3
• InChIKey: RMRKMUXTYFSEAF-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 126.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.80
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one?

The IUPAC name of 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one (CID 160669025) is 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one?

The canonical SMILES for 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1OC1(CC1)CN2.CC(C)(C)c1cccc2c1OCO2.CN1C(=O)COc2ccccc21.CN1CCOc2c1cccc2C(C)(C)C.Cn1c(=O)oc2ccccc21.c1ccc2c(c1)CCCO2.

What is the InChIKey of 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one?

The InChIKey is RMRKMUXTYFSEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H19NO.C11H14O2.C9H9NO2.C9H10O.C8H7NO2.3C5H12/c1-13(2,3)10-5-4-6-11-12(10)16-14(7-8-14)9-15-11;1-13(2,3)10-6-5-7-11-12(10)15-9-8-14(11)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-10-7-4-2-3-5-8(7)12-6-9(10)11;1-2-6-9-8(4-1)5-3-7-10-9;1-9-6-4-2-3-5-7(6)11-8(9)10;3*1-5(2,3)4/h4-6,15H,7-9H2,1-3H3;5-7H,8-9H2,1-4H3;4-6H,7H2,1-3H3;2-5H,6H2,1H3;1-2,4,6H,3,5,7H2;2-5H,1H3;3*1-4H3.

What are the key properties of 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one?

4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one has a molecular weight of 1263.80 g/mol, XLogP of 19.19, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-1,3-benzodioxole;8-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;8-tert-butylspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclopropane];3,4-dihydro-2H-chromene;tris(2,2-dimethylpropane);4-methyl-1,4-benzoxazin-3-one;3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 160669025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).