6-tert-butyl-8-methyl-1,3-benzodioxin-4-one

C13H16O3 — CID 59926200

IUPAC6-tert-butyl-8-methyl-1,3-benzodioxin-4-one
SMILESCc1cc(C(C)(C)C)cc2c1OCOC2=O
InChIInChI=1S/C13H16O3/c1-8-5-9(13(2,3)4)6-10-11(8)15-7-16-12(10)14/h5-6H,7H2,1-4H3
InChIKeyRYOCWBXYFPWCDX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.80
Rot. Bonds

About 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one

6-tert-butyl-8-methyl-1,3-benzodioxin-4-one (PubChem CID 59926200) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name6-tert-butyl-8-methyl-1,3-benzodioxin-4-one
PubChem CID59926200
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name6-tert-butyl-8-methyl-1,3-benzodioxin-4-one
SMILESCc1cc(C(C)(C)C)cc2c1OCOC2=O
InChIInChI=1S/C13H16O3/c1-8-5-9(13(2,3)4)6-10-11(8)15-7-16-12(10)14/h5-6H,7H2,1-4H3
InChIKeyRYOCWBXYFPWCDX-UHFFFAOYSA-N
XLogP2.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one?
The IUPAC name of 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one (CID 59926200) is 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one.
What is the SMILES notation for 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one?
The canonical SMILES for 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one is Cc1cc(C(C)(C)C)cc2c1OCOC2=O.
What is the InChIKey of 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one?
The InChIKey is RYOCWBXYFPWCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-5-9(13(2,3)4)6-10-11(8)15-7-16-12(10)14/h5-6H,7H2,1-4H3.
What are the key properties of 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one?
6-tert-butyl-8-methyl-1,3-benzodioxin-4-one has a molecular weight of 220.27 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-methyl-1,3-benzodioxin-4-one is sourced from PubChem (CID 59926200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).