5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one

C14H18O4 — CID 59127460

IUPAC5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one
SMILESCC(C)Cc1ccc2c(c1O)C(=O)OC(C)(C)O2
InChIInChI=1S/C14H18O4/c1-8(2)7-9-5-6-10-11(12(9)15)13(16)18-14(3,4)17-10/h5-6,8,15H,7H2,1-4H3
InChIKeyUUJDTQDXXLKGQW-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.88
Rot. Bonds2

About 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one

5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one (PubChem CID 59127460) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one
PubChem CID59127460
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one
SMILESCC(C)Cc1ccc2c(c1O)C(=O)OC(C)(C)O2
InChIInChI=1S/C14H18O4/c1-8(2)7-9-5-6-10-11(12(9)15)13(16)18-14(3,4)17-10/h5-6,8,15H,7H2,1-4H3
InChIKeyUUJDTQDXXLKGQW-UHFFFAOYSA-N
XLogP2.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one?
The IUPAC name of 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one (CID 59127460) is 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one.
What is the SMILES notation for 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one?
The canonical SMILES for 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one is CC(C)Cc1ccc2c(c1O)C(=O)OC(C)(C)O2.
What is the InChIKey of 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one?
The InChIKey is UUJDTQDXXLKGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(2)7-9-5-6-10-11(12(9)15)13(16)18-14(3,4)17-10/h5-6,8,15H,7H2,1-4H3.
What are the key properties of 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one?
5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one has a molecular weight of 250.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-dimethyl-6-(2-methylpropyl)-1,3-benzodioxin-4-one is sourced from PubChem (CID 59127460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).