5-bromo-1-(4-ethylphenyl)pentan-1-one

C13H17BrO — CID 146006591

IUPAC5-bromo-1-(4-ethylphenyl)pentan-1-one
SMILESCCc1ccc(C(=O)CCCCBr)cc1
InChIInChI=1S/C13H17BrO/c1-2-11-6-8-12(9-7-11)13(15)5-3-4-10-14/h6-9H,2-5,10H2,1H3
InChIKeyUIJRVQTYWNMRHO-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.00
Rot. Bonds6

About 5-bromo-1-(4-ethylphenyl)pentan-1-one

5-bromo-1-(4-ethylphenyl)pentan-1-one (PubChem CID 146006591) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 5-bromo-1-(4-ethylphenyl)pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-(4-ethylphenyl)pentan-1-one
PubChem CID146006591
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name5-bromo-1-(4-ethylphenyl)pentan-1-one
SMILESCCc1ccc(C(=O)CCCCBr)cc1
InChIInChI=1S/C13H17BrO/c1-2-11-6-8-12(9-7-11)13(15)5-3-4-10-14/h6-9H,2-5,10H2,1H3
InChIKeyUIJRVQTYWNMRHO-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.00
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 5-bromo-1-(4-ethylphenyl)pentan-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

6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
CID 165348518
6-[4-(4-ethylphenyl)phenyl]-6-oxohexanoic acid
CID 23503105
4-ethoxy-1-(4-ethylphenyl)butan-1-one
CID 105085940
methyl 4-(4-bromobutanoyl)benzoate
CID 146011065
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
5-bromo-1-(4-chloro-3-ethylphenyl)pentan-1-one
CID 146008336
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-propylphenyl)decan-1-one
CID 65449493
3-(ethylamino)-1-(4-ethylphenyl)propan-1-one
CID 94255299
3-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 115601483

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(4-ethylphenyl)pentan-1-one?
The IUPAC name of 5-bromo-1-(4-ethylphenyl)pentan-1-one (CID 146006591) is 5-bromo-1-(4-ethylphenyl)pentan-1-one.
What is the SMILES notation for 5-bromo-1-(4-ethylphenyl)pentan-1-one?
The canonical SMILES for 5-bromo-1-(4-ethylphenyl)pentan-1-one is CCc1ccc(C(=O)CCCCBr)cc1.
What is the InChIKey of 5-bromo-1-(4-ethylphenyl)pentan-1-one?
The InChIKey is UIJRVQTYWNMRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-2-11-6-8-12(9-7-11)13(15)5-3-4-10-14/h6-9H,2-5,10H2,1H3.
What are the key properties of 5-bromo-1-(4-ethylphenyl)pentan-1-one?
5-bromo-1-(4-ethylphenyl)pentan-1-one has a molecular weight of 269.18 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(4-ethylphenyl)pentan-1-one is sourced from PubChem (CID 146006591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).