Structure Database (LMSD)

OH O
Common Name
1-hydroxy-5-phenyl-3-pentanone
Systematic Name
1-hydroxy-5-phenylpentan-3-one
Synonyms
LM ID
LMFA05000603
Formula
C11H14O2
Exact Mass
Calculate m/z
178.09938
Sum Composition
FOH 11:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty alcohols [FA05]

String Representations

InChiKey (Click to copy)
VQTZONPDOFOTIF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H14O2/c12-9-8-11(13)7-6-10-4-2-1-3-5-10/h1-5,12H,6-9H2
SMILES (Click to copy)
C1(CCC(=O)CCO)C=CC=CC=1

References

Other Databases

CHEBI ID
66037
PubChem CID
15316212

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 1
Rotatable Bonds 5
Van der Waals Molecular Volume 182.62
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.86
Molar Refractivity 51.96

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Created at
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Updated at
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