4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid

C14H15BrO5 — CID 65298308

IUPAC4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1cc2c(cc1Br)OCCO2)C(=O)O
InChIInChI=1S/C14H15BrO5/c1-14(2,13(17)18)7-10(16)8-5-11-12(6-9(8)15)20-4-3-19-11/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyNCOYVVCURRNMHU-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.90
Rot. Bonds4

About 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65298308) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65298308
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1cc2c(cc1Br)OCCO2)C(=O)O
InChIInChI=1S/C14H15BrO5/c1-14(2,13(17)18)7-10(16)8-5-11-12(6-9(8)15)20-4-3-19-11/h5-6H,3-4,7H2,1-2H3,(H,17,18)
InChIKeyNCOYVVCURRNMHU-UHFFFAOYSA-N
XLogP2.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 65298308) is 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)c1cc2c(cc1Br)OCCO2)C(=O)O.
What is the InChIKey of 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is NCOYVVCURRNMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-14(2,13(17)18)7-10(16)8-5-11-12(6-9(8)15)20-4-3-19-11/h5-6H,3-4,7H2,1-2H3,(H,17,18).
What are the key properties of 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 343.17 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65298308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).