6-bromo-1-(4-butylphenyl)hexan-1-one

C16H23BrO — CID 146005459

IUPAC6-bromo-1-(4-butylphenyl)hexan-1-one
SMILESCCCCc1ccc(C(=O)CCCCCBr)cc1
InChIInChI=1S/C16H23BrO/c1-2-3-7-14-9-11-15(12-10-14)16(18)8-5-4-6-13-17/h9-12H,2-8,13H2,1H3
InChIKeyYJCJJROXROJMKS-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.17
Rot. Bonds9

About 6-bromo-1-(4-butylphenyl)hexan-1-one

6-bromo-1-(4-butylphenyl)hexan-1-one (PubChem CID 146005459) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 6-bromo-1-(4-butylphenyl)hexan-1-one.

Molecular Properties

Compound Name6-bromo-1-(4-butylphenyl)hexan-1-one
PubChem CID146005459
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name6-bromo-1-(4-butylphenyl)hexan-1-one
SMILESCCCCc1ccc(C(=O)CCCCCBr)cc1
InChIInChI=1S/C16H23BrO/c1-2-3-7-14-9-11-15(12-10-14)16(18)8-5-4-6-13-17/h9-12H,2-8,13H2,1H3
InChIKeyYJCJJROXROJMKS-UHFFFAOYSA-N
XLogP5.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.17
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'}

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Related Compounds

7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
1-(4-propylphenyl)decan-1-one
CID 65449493
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
5-bromo-1-(4-ethylphenyl)pentan-1-one
CID 146006591
1,6-bis[4-(2-bromoethyl)phenyl]hexane-1,6-dione
CID 165348518
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
4-(4-butylphenyl)butyl 8-bromooctanoate
CID 169030187
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-butylphenyl)hexan-1-one?
The IUPAC name of 6-bromo-1-(4-butylphenyl)hexan-1-one (CID 146005459) is 6-bromo-1-(4-butylphenyl)hexan-1-one.
What is the SMILES notation for 6-bromo-1-(4-butylphenyl)hexan-1-one?
The canonical SMILES for 6-bromo-1-(4-butylphenyl)hexan-1-one is CCCCc1ccc(C(=O)CCCCCBr)cc1.
What is the InChIKey of 6-bromo-1-(4-butylphenyl)hexan-1-one?
The InChIKey is YJCJJROXROJMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-2-3-7-14-9-11-15(12-10-14)16(18)8-5-4-6-13-17/h9-12H,2-8,13H2,1H3.
What are the key properties of 6-bromo-1-(4-butylphenyl)hexan-1-one?
6-bromo-1-(4-butylphenyl)hexan-1-one has a molecular weight of 311.26 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-butylphenyl)hexan-1-one is sourced from PubChem (CID 146005459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).