LIPID MAPS

Structure Database (LMSD)

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Systematic Name

5-Ethyl-2E-hepten-4-one

Synonyms

LM ID

LMFA12000414

Formula

C₉H₁₆O

Exact Mass

Calculate m/z

140.120115

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)

MSXDTHULENTPKK-QPJJXVBHSA-N

InChi (Click to copy)

InChI=1S/C9H16O/c1-4-7-9(10)8(5-2)6-3/h4,7-8H,5-6H2,1-3H3/b7-4+

SMILES (Click to copy)

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

Other Databases

PubChem CID

11557303

Calculated Physicochemical Properties

Heavy Atoms 10

Rings

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 167.77

Topological Polar Surface Area 17.07

Hydrogen Bond Donors

Hydrogen Bond Acceptors 1

logP 2.57

Molar Refractivity 43.89

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Created at

23rd Oct 2026

Updated at