4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid

C15H17BrO5 — CID 79414504

IUPAC4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C15H17BrO5/c1-8(9(2)15(18)19)13(17)10-6-11(16)14-12(7-10)20-4-3-5-21-14/h6-9H,3-5H2,1-2H3,(H,18,19)
InChIKeyUQMJAPGWWWHNGZ-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.15
Rot. Bonds4

About 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid

4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 79414504) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID79414504
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Name4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C15H17BrO5/c1-8(9(2)15(18)19)13(17)10-6-11(16)14-12(7-10)20-4-3-5-21-14/h6-9H,3-5H2,1-2H3,(H,18,19)
InChIKeyUQMJAPGWWWHNGZ-UHFFFAOYSA-N
XLogP3.15
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid (CID 79414504) is 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is UQMJAPGWWWHNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-8(9(2)15(18)19)13(17)10-6-11(16)14-12(7-10)20-4-3-5-21-14/h6-9H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid?
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 357.20 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 79414504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).