5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid

C15H17BrO5 — CID 62934990

IUPAC5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H17BrO5/c1-9(6-15(18)19)5-12(17)10-7-13-14(8-11(10)16)21-4-2-3-20-13/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyLSNPQWONXYBIKZ-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.29
Rot. Bonds5

About 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid

5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid (PubChem CID 62934990) has the molecular formula C15H17BrO5 and a molecular weight of 357.20 g/mol. Its IUPAC name is 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid
PubChem CID62934990
Molecular FormulaC15H17BrO5
Molecular Weight357.20 g/mol
Exact Mass356.03
IUPAC Name5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1cc2c(cc1Br)OCCCO2
InChIInChI=1S/C15H17BrO5/c1-9(6-15(18)19)5-12(17)10-7-13-14(8-11(10)16)21-4-2-3-20-13/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyLSNPQWONXYBIKZ-UHFFFAOYSA-N
XLogP3.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid (CID 62934990) is 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1cc2c(cc1Br)OCCCO2.
What is the InChIKey of 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid?
The InChIKey is LSNPQWONXYBIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5/c1-9(6-15(18)19)5-12(17)10-7-13-14(8-11(10)16)21-4-2-3-20-13/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid?
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid has a molecular weight of 357.20 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62934990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).