LIPID MAPS

Structure Database (LMSD)

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Systematic Name

isopropyl 7-methyl-4-non-4E-enoate

Synonyms

isopropyl (E)-7-methyl-4-nonenoate

LM ID

LMFA07100001

Formula

C₁₃H₂₄O₂

Exact Mass

Calculate m/z

212.17763

Sum Composition

SFE 13:1

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Crisicoccus azaleae (#1010634)

Insecta (#50557)

Sex Pheromone of the Azalea Mealybug With a Non-Terpene Structure.,
J Chem Ecol, 2022

Pubmed ID: 35945405

String Representations

InChiKey (Click to copy)

LENNYCOKHDKCQF-VOTSOKGWSA-N

InChi (Click to copy)

InChI=1S/C13H24O2/c1-5-12(4)9-7-6-8-10-13(14)15-11(2)3/h6-7,11-12H,5,8-10H2,1-4H3/b7-6+

SMILES (Click to copy)

C(CC/C=C/CC(C)CC)(=O)OC(C)C

Other Databases

PubChem CID

164576926

Calculated Physicochemical Properties

Heavy Atoms 15

Rings

Aromatic Rings

Rotatable Bonds 8

Van der Waals Molecular Volume 245.76

Topological Polar Surface Area 26.30

Hydrogen Bond Donors

Hydrogen Bond Acceptors 2

logP 4.00

Molar Refractivity 64.19

Admin

Created at

31st Aug 2022

Updated at