LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3-Ethyl-4,6-nonandione

Synonyms

LM ID

LMFA12000417

Formula

C₁₁H₂₀O₂

Exact Mass

Calculate m/z

184.14633

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Caiman crocodilus (#8499)

Ethyl-branched aldehydes, ketones, and diketones from caimans (Caiman and Paleosuchus; Crocodylia, Reptilia).,
J Nat Prod, 2006

Pubmed ID: 16792401

DOI: 10.1021/np0600797

String Representations

InChiKey (Click to copy)

FXIUOBFYAGRWJN-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C11H20O2/c1-4-7-10(12)8-11(13)9(5-2)6-3/h9H,4-8H2,1-3H3

SMILES (Click to copy)

C(CC)C(=O)CC(=O)C(CC)CC

Other Databases

PubChem CID

11694018

Calculated Physicochemical Properties

Heavy Atoms 13

Rings

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 211.16

Topological Polar Surface Area 34.14

Hydrogen Bond Donors

Hydrogen Bond Acceptors 2

logP 2.75

Molar Refractivity 53.61

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Created at

23rd Oct 2026

Updated at