1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one

C22H33BrO2 — CID 155584725

IUPAC1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one
SMILESC=C(C)C(C)CCC(=O)CC.CCc1cc(Br)ccc1C(=O)C(C)C
InChIInChI=1S/C12H15BrO.C10H18O/c1-4-9-7-10(13)5-6-11(9)12(14)8(2)3;1-5-10(11)7-6-9(4)8(2)3/h5-8H,4H2,1-3H3;9H,2,5-7H2,1,3-4H3
InChIKeyWKTRKTREIBVIRD-UHFFFAOYSA-N
MW409.41 g/mol
LogP6.81
Rot. Bonds8

About 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one

1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one (PubChem CID 155584725) has the molecular formula C22H33BrO2 and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one
PubChem CID155584725
Molecular FormulaC22H33BrO2
Molecular Weight409.41 g/mol
Exact Mass408.17
IUPAC Name1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one
SMILESC=C(C)C(C)CCC(=O)CC.CCc1cc(Br)ccc1C(=O)C(C)C
InChIInChI=1S/C12H15BrO.C10H18O/c1-4-9-7-10(13)5-6-11(9)12(14)8(2)3;1-5-10(11)7-6-9(4)8(2)3/h5-8H,4H2,1-3H3;9H,2,5-7H2,1,3-4H3
InChIKeyWKTRKTREIBVIRD-UHFFFAOYSA-N
XLogP6.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.41
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-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

N-[3-ethyl-4-(2-methylpropanoyl)phenyl]-4-(2-hydroxy-2-methylhydrazinyl)benzamide;3-methyloctane-2,6-dione
CID 170731836
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
1-(4-bromo-2-ethylphenyl)hexane-1,3,4-trione
CID 153296084
propan-2-yl 4-bromo-2-ethylbenzoate
CID 22568988
[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate
CID 174423673
1-[2-ethyl-4-(3-methylbutoxy)phenyl]-2-methylpropan-1-one
CID 168997277
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 81289143
2-(3-ethyl-4-propanoylphenyl)-N-(2-methoxyethyl)acetamide;3-methylnonane-2,6-dione
CID 168899778
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351
1-(4-butoxy-2-ethylphenyl)-2-methylpropan-1-one
CID 168997581
1-(6-bromonaphthalen-2-yl)-2-methylpropan-1-one
CID 114962080

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one (CID 155584725) is 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one is C=C(C)C(C)CCC(=O)CC.CCc1cc(Br)ccc1C(=O)C(C)C.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one?
The InChIKey is WKTRKTREIBVIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO.C10H18O/c1-4-9-7-10(13)5-6-11(9)12(14)8(2)3;1-5-10(11)7-6-9(4)8(2)3/h5-8H,4H2,1-3H3;9H,2,5-7H2,1,3-4H3.
What are the key properties of 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one?
1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one has a molecular weight of 409.41 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-2-methylpropan-1-one;6,7-dimethyloct-7-en-3-one is sourced from PubChem (CID 155584725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).