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Structure Database (LMSD)

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Systematic Name

2,4-dimethyl-2E,4E-octadienoic acid

Synonyms

LM ID

LMFA01031264

Formula

C₁₀H₁₆O₂

Exact Mass

Calculate m/z

168.11503

Sum Composition

FA 10:2

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Couchioplanes sp. RD010705 (#2682939)

Actinomycetes (#1760)

Unsaturated fatty acids and a prenylated tryptophan derivative from a rare actinomycete of the genus Couchioplanes.,
Beilstein J Org Chem, 2021

Pubmed ID: 34956414

String Representations

InChiKey (Click to copy)

GUYNSLHNVNTZOM-CDJQDVQCSA-N

InChi (Click to copy)

InChI=1S/C10H16O2/c1-4-5-6-8(2)7-9(3)10(11)12/h6-7H,4-5H2,1-3H3,(H,11,12)/b8-6+,9-7+

SMILES (Click to copy)

C(/C(/C)=C/C(/C)=C/CCC)(=O)O

Other Databases

PubChem CID

171118563

Calculated Physicochemical Properties

Heavy Atoms 12

Rings

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 191.22

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 2.76

Molar Refractivity 50.06

Admin

Created at

1st Jan 2022

Updated at