4-bromo-1-phenyldecan-1-one

C16H23BrO — CID 69172735

IUPAC4-bromo-1-phenyldecan-1-one
SMILESCCCCCCC(Br)CCC(=O)c1ccccc1
InChIInChI=1S/C16H23BrO/c1-2-3-4-8-11-15(17)12-13-16(18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3
InChIKeyXNZFOCSOUKUMNC-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.38
Rot. Bonds9

About 4-bromo-1-phenyldecan-1-one

4-bromo-1-phenyldecan-1-one (PubChem CID 69172735) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-bromo-1-phenyldecan-1-one.

Molecular Properties

Compound Name4-bromo-1-phenyldecan-1-one
PubChem CID69172735
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name4-bromo-1-phenyldecan-1-one
SMILESCCCCCCC(Br)CCC(=O)c1ccccc1
InChIInChI=1S/C16H23BrO/c1-2-3-4-8-11-15(17)12-13-16(18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3
InChIKeyXNZFOCSOUKUMNC-UHFFFAOYSA-N
XLogP5.38
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 ≤ 55.38
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

1-phenylheptadecan-1-one
CID 577626
4-bromohexadecanoic acid
CID 164519411
3-amino-1-phenyloctadecan-1-one
CID 54040118
1-phenylnonane-1,4-dione
CID 570990
4-ethyl-1-phenyloctan-1-one
CID 63399594
3-chloro-1-phenylnonan-1-one
CID 22934266
ethane;1-phenylpentan-1-one
CID 143728184
3-hydroxy-1-phenyloctan-1-one
CID 11127809
18-methyl-1-phenylnonadecan-1-one
CID 141198244
1-phenylbutan-1-one
CID 10315
3-heptoxy-1-phenylpropan-1-one
CID 116692052
1-phenyl(111C)propan-1-one
CID 11159350

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-phenyldecan-1-one?
The IUPAC name of 4-bromo-1-phenyldecan-1-one (CID 69172735) is 4-bromo-1-phenyldecan-1-one.
What is the SMILES notation for 4-bromo-1-phenyldecan-1-one?
The canonical SMILES for 4-bromo-1-phenyldecan-1-one is CCCCCCC(Br)CCC(=O)c1ccccc1.
What is the InChIKey of 4-bromo-1-phenyldecan-1-one?
The InChIKey is XNZFOCSOUKUMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-2-3-4-8-11-15(17)12-13-16(18)14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3.
What are the key properties of 4-bromo-1-phenyldecan-1-one?
4-bromo-1-phenyldecan-1-one has a molecular weight of 311.26 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-phenyldecan-1-one is sourced from PubChem (CID 69172735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).