1-(5-bromo-2-methylphenyl)decan-1-one

C17H25BrO — CID 114966443

IUPAC1-(5-bromo-2-methylphenyl)decan-1-one
SMILESCCCCCCCCCC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C17H25BrO/c1-3-4-5-6-7-8-9-10-17(19)16-13-15(18)12-11-14(16)2/h11-13H,3-10H2,1-2H3
InChIKeyRPLYUYRMHZKOHP-UHFFFAOYSA-N
MW325.29 g/mol
LogP6.08
Rot. Bonds9

About 1-(5-bromo-2-methylphenyl)decan-1-one

1-(5-bromo-2-methylphenyl)decan-1-one (PubChem CID 114966443) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)decan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)decan-1-one
PubChem CID114966443
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name1-(5-bromo-2-methylphenyl)decan-1-one
SMILESCCCCCCCCCC(=O)c1cc(Br)ccc1C
InChIInChI=1S/C17H25BrO/c1-3-4-5-6-7-8-9-10-17(19)16-13-15(18)12-11-14(16)2/h11-13H,3-10H2,1-2H3
InChIKeyRPLYUYRMHZKOHP-UHFFFAOYSA-N
XLogP6.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-methylphenyl)decan-1-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

1-[5-bromo-2-(4-bromo-2-undecanoylphenyl)phenyl]undecan-1-one
CID 69436336
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(2-amino-4-bromophenyl)undecan-1-one
CID 116591772
1-(5-bromo-2-methylphenyl)pentane-1,4-dione
CID 83556651
1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
1-(4-bromo-3,5-dimethylphenyl)decan-1-one
CID 114329661
1-(2-bromo-4-methylphenyl)heptan-1-one
CID 114966698
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
1-(5-fluoro-2-methylphenyl)pentan-1-one
CID 62622324
1-(3-bromophenyl)dodecan-1-one
CID 146009457

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)decan-1-one?
The IUPAC name of 1-(5-bromo-2-methylphenyl)decan-1-one (CID 114966443) is 1-(5-bromo-2-methylphenyl)decan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)decan-1-one?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)decan-1-one is CCCCCCCCCC(=O)c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)decan-1-one?
The InChIKey is RPLYUYRMHZKOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-3-4-5-6-7-8-9-10-17(19)16-13-15(18)12-11-14(16)2/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)decan-1-one?
1-(5-bromo-2-methylphenyl)decan-1-one has a molecular weight of 325.29 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)decan-1-one is sourced from PubChem (CID 114966443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).