LIPID MAPS

Structure Database (LMSD)

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Systematic Name

5-ethylheptane-2,4-dione

Synonyms

LM ID

LMFA12000416

Formula

C₉H₁₆O₂

Exact Mass

Calculate m/z

156.11503

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)

WTOINXDHRHCLLI-UHFFFAOYSA-N

InChi (Click to copy)

InChI=1S/C9H16O2/c1-4-8(5-2)9(11)6-7(3)10/h8H,4-6H2,1-3H3

SMILES (Click to copy)

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

Other Databases

PubChem CID

11491972

Calculated Physicochemical Properties

Heavy Atoms 11

Rings

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 176.56

Topological Polar Surface Area 34.14

Hydrogen Bond Donors

Hydrogen Bond Acceptors 2

logP 1.97

Molar Refractivity 44.38

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Created at

23rd Oct 2026

Updated at