Structure Database (LMSD)

Common Name
12-phenyl dodecanoic acid
Systematic Name
12-phenyl-dodecanoic acid
Synonyms
LM ID
LMFA01140066
Formula
C18H28O2
Exact Mass
Calculate m/z
276.20893
Sum Composition
FA 18:4
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]
Unsaturated fatty acids [FA0103]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Arisaema wilsonii (#228852)
Magnoliopsida (#3398)
Phenyl-terminated fatty acids in seeds of various aroids.,
Phytochemistry, 2004
Pubmed ID: 15587707

String Representations

InChiKey (Click to copy)
IXEHFJJSVBVZHI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H28O2/c19-18(20)16-12-7-5-3-1-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,1-7,9,12-13,16H2,(H,19,20)
SMILES (Click to copy)
C(CC(=O)O)CCCCCCCCCC1C=CC=CC=1

Other Databases

PubChem CID
151922

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 1
Aromatic Rings 1
Rotatable Bonds 12
Van der Waals Molecular Volume 303.72
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.21
Molar Refractivity 83.95

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Created at
-
Updated at
15th Feb 2021