1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one

C16H21BrO3 — CID 43340531

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H21BrO3/c1-2-3-4-5-6-7-14(18)12-10-15-16(11-13(12)17)20-9-8-19-15/h10-11H,2-9H2,1H3
InChIKeyJJDCXZPKYPFVLM-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.76
Rot. Bonds7

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one (PubChem CID 43340531) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
PubChem CID43340531
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H21BrO3/c1-2-3-4-5-6-7-14(18)12-10-15-16(11-13(12)17)20-9-8-19-15/h10-11H,2-9H2,1H3
InChIKeyJJDCXZPKYPFVLM-UHFFFAOYSA-N
XLogP4.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3-dimethylbutan-1-one
CID 43162142
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-phenylpropan-1-one
CID 43340527
1-(5-amino-2-bromophenyl)undecan-1-one
CID 116602809
1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one
CID 102066958
1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
CID 83949845
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298308
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4,4-trimethylpentan-1-one
CID 63833582
1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 83988295
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one (CID 43340531) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one is CCCCCCCC(=O)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one?
The InChIKey is JJDCXZPKYPFVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-2-3-4-5-6-7-14(18)12-10-15-16(11-13(12)17)20-9-8-19-15/h10-11H,2-9H2,1H3.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one has a molecular weight of 341.25 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)octan-1-one is sourced from PubChem (CID 43340531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).