Structure Database (LMSD)

Common Name
9-(3,5-dimethylfuran-2-yl)-nonanoic acid
Systematic Name
3,5-dimethyl-2-furannonanoic acid
Synonyms
  • 9M1
LM ID
LMFA01150016
Formula
C15H24O3
Exact Mass
Calculate m/z
252.172545
Sum Composition
FA 15:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Heterocyclic fatty acids [FA0115]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acrocarpia paniculata (#717668)
Phaeophyceae (#2870)
Two new furans from the brown alga Acrocarpia paniculata: the use of 4-phenyl-4H-1,2,4-triazoline-3,5-dione to determine the substitution pattern of a furan.,
Australian Journal of Chemistry, 1982

String Representations

InChiKey (Click to copy)
ZGIVGCXIXDJGBC-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H24O3/c1-12-11-13(2)18-14(12)9-7-5-3-4-6-8-10-15(16)17/h11H,3-10H2,1-2H3,(H,16,17)
SMILES (Click to copy)
CC1=CC(C)=C(CCCCCCCCC(=O)O)O1

Other Databases

PubChem CID
134812131

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 1
Aromatic Rings 1
Rotatable Bonds 9
Van der Waals Molecular Volume 263.25
Topological Polar Surface Area 50.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.25
Molar Refractivity 71.84

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Updated at
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