1-bromo-7-methyloctan-4-one

C9H17BrO — CID 106798810

IUPAC1-bromo-7-methyloctan-4-one
SMILESCC(C)CCC(=O)CCCBr
InChIInChI=1S/C9H17BrO/c1-8(2)5-6-9(11)4-3-7-10/h8H,3-7H2,1-2H3
InChIKeyWMMCWTDQLDSVOL-UHFFFAOYSA-N
MW221.14 g/mol
LogP3.17
Rot. Bonds6

About 1-bromo-7-methyloctan-4-one

1-bromo-7-methyloctan-4-one (PubChem CID 106798810) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-bromo-7-methyloctan-4-one.

Molecular Properties

Compound Name1-bromo-7-methyloctan-4-one
PubChem CID106798810
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name1-bromo-7-methyloctan-4-one
SMILESCC(C)CCC(=O)CCCBr
InChIInChI=1S/C9H17BrO/c1-8(2)5-6-9(11)4-3-7-10/h8H,3-7H2,1-2H3
InChIKeyWMMCWTDQLDSVOL-UHFFFAOYSA-N
XLogP3.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyltetradecan-5-one
CID 19931308
9-bromo-2-methylnonan-4-one
CID 173106418
7-methyl-1-methylsulfonyloctan-4-one
CID 63192440
1-[di(propan-2-yl)amino]-7-methyloctan-4-one
CID 161012016
2,8,9-trimethyldecan-5-one
CID 162772851
2,16-dimethylheptadecan-6-one
CID 158111781
7-methyl-1-[2-[2-[2-(6-methyl-3-oxoheptoxy)ethoxy]ethoxy]ethoxy]octan-4-one
CID 157073137
8-hydroxy-2,11-dimethyldodecan-5-one
CID 54387052
ethane;7-methyloctan-3-one
CID 142816942
1-hydroxy-8-methylnonan-4-one
CID 87402189
7-methyl-1-(propan-2-yldisulfanyl)octan-4-one
CID 157489450
1-bromo-11-methyldodecane
CID 15569727

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-methyloctan-4-one?
The IUPAC name of 1-bromo-7-methyloctan-4-one (CID 106798810) is 1-bromo-7-methyloctan-4-one.
What is the SMILES notation for 1-bromo-7-methyloctan-4-one?
The canonical SMILES for 1-bromo-7-methyloctan-4-one is CC(C)CCC(=O)CCCBr.
What is the InChIKey of 1-bromo-7-methyloctan-4-one?
The InChIKey is WMMCWTDQLDSVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-8(2)5-6-9(11)4-3-7-10/h8H,3-7H2,1-2H3.
What are the key properties of 1-bromo-7-methyloctan-4-one?
1-bromo-7-methyloctan-4-one has a molecular weight of 221.14 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-methyloctan-4-one is sourced from PubChem (CID 106798810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).