8-bromooctan-4-one

C8H15BrO — CID 15442624

IUPAC8-bromooctan-4-one
SMILESCCCC(=O)CCCCBr
InChIInChI=1S/C8H15BrO/c1-2-5-8(10)6-3-4-7-9/h2-7H2,1H3
InChIKeyOWOVCXKLSVGMAM-UHFFFAOYSA-N
MW207.11 g/mol
LogP2.92
Rot. Bonds6

About 8-bromooctan-4-one

8-bromooctan-4-one (PubChem CID 15442624) has the molecular formula C8H15BrO and a molecular weight of 207.11 g/mol. Its IUPAC name is 8-bromooctan-4-one.

Molecular Properties

Compound Name8-bromooctan-4-one
PubChem CID15442624
Molecular FormulaC8H15BrO
Molecular Weight207.11 g/mol
Exact Mass206.03
IUPAC Name8-bromooctan-4-one
SMILESCCCC(=O)CCCCBr
InChIInChI=1S/C8H15BrO/c1-2-5-8(10)6-3-4-7-9/h2-7H2,1H3
InChIKeyOWOVCXKLSVGMAM-UHFFFAOYSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.11
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-bromooctan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tridecane-4,10-dione
CID 158766358
tridecane-4,9-dione
CID 166698782
icosane-4,15-dione
CID 123287171
octadecan-4-one
CID 551672
1-hydroxyundecane-3,8-dione
CID 134266398
6-oxononanoic acid
CID 5282981
methanamine;nonan-4-one
CID 174439685
methanol;octan-4-one
CID 174820687
8-aminooctan-4-one
CID 25202394
decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
CID 91087282
pentacosane-7,19-dione
CID 139254510
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 8-bromooctan-4-one?
The IUPAC name of 8-bromooctan-4-one (CID 15442624) is 8-bromooctan-4-one.
What is the SMILES notation for 8-bromooctan-4-one?
The canonical SMILES for 8-bromooctan-4-one is CCCC(=O)CCCCBr.
What is the InChIKey of 8-bromooctan-4-one?
The InChIKey is OWOVCXKLSVGMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO/c1-2-5-8(10)6-3-4-7-9/h2-7H2,1H3.
What are the key properties of 8-bromooctan-4-one?
8-bromooctan-4-one has a molecular weight of 207.11 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromooctan-4-one is sourced from PubChem (CID 15442624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).