2-bromo-1-(4-butylphenyl)pentan-3-one

C15H21BrO — CID 55071733

IUPAC2-bromo-1-(4-butylphenyl)pentan-3-one
SMILESCCCCc1ccc(CC(Br)C(=O)CC)cc1
InChIInChI=1S/C15H21BrO/c1-3-5-6-12-7-9-13(10-8-12)11-14(16)15(17)4-2/h7-10,14H,3-6,11H2,1-2H3
InChIKeyPNJNZKDYRMVSSQ-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.31
Rot. Bonds7

About 2-bromo-1-(4-butylphenyl)pentan-3-one

2-bromo-1-(4-butylphenyl)pentan-3-one (PubChem CID 55071733) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 2-bromo-1-(4-butylphenyl)pentan-3-one.

Molecular Properties

Compound Name2-bromo-1-(4-butylphenyl)pentan-3-one
PubChem CID55071733
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name2-bromo-1-(4-butylphenyl)pentan-3-one
SMILESCCCCc1ccc(CC(Br)C(=O)CC)cc1
InChIInChI=1S/C15H21BrO/c1-3-5-6-12-7-9-13(10-8-12)11-14(16)15(17)4-2/h7-10,14H,3-6,11H2,1-2H3
InChIKeyPNJNZKDYRMVSSQ-UHFFFAOYSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.31
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-bromo-2-(4-butylphenyl)acetic acid
CID 122539824
2-bromo-N-(4-butylphenyl)butanamide
CID 63463837
1-(4-butylphenyl)heptan-4-one
CID 83921783
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
4-butylphenol;propanoic acid
CID 70308169
2-bromo-1-(3,5-dichlorophenyl)pentan-3-one
CID 62395360
ethyl 2-amino-3-[4-(4-butylphenyl)phenyl]propanoate
CID 170885040
butylbenzene;carbonic acid
CID 158278492
4-butylbenzoic acid;zinc
CID 175174767
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
CID 69445910
CID 69445910

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-butylphenyl)pentan-3-one?
The IUPAC name of 2-bromo-1-(4-butylphenyl)pentan-3-one (CID 55071733) is 2-bromo-1-(4-butylphenyl)pentan-3-one.
What is the SMILES notation for 2-bromo-1-(4-butylphenyl)pentan-3-one?
The canonical SMILES for 2-bromo-1-(4-butylphenyl)pentan-3-one is CCCCc1ccc(CC(Br)C(=O)CC)cc1.
What is the InChIKey of 2-bromo-1-(4-butylphenyl)pentan-3-one?
The InChIKey is PNJNZKDYRMVSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-3-5-6-12-7-9-13(10-8-12)11-14(16)15(17)4-2/h7-10,14H,3-6,11H2,1-2H3.
What are the key properties of 2-bromo-1-(4-butylphenyl)pentan-3-one?
2-bromo-1-(4-butylphenyl)pentan-3-one has a molecular weight of 297.24 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-butylphenyl)pentan-3-one is sourced from PubChem (CID 55071733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).