Structure Database (LMSD)

O O
Common Name
Pentyl heptanoate
Systematic Name
pentyl heptanoate
Synonyms
LM ID
LMFA07010991
Formula
C12H24O2
Exact Mass
Calculate m/z
200.17763
Sum Composition
WE 12:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]

String Representations

InChiKey (Click to copy)
PSQMUBJRXIGVIT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-3-5-7-8-10-12(13)14-11-9-6-4-2/h3-11H2,1-2H3
SMILES (Click to copy)
CCCCCOC(=O)CCCCCC

References

Other Databases

HMDB ID
HMDB0036225
CHEBI ID
179752
PubChem CID
61415

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 231.10
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.97
Molar Refractivity 59.73

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Updated at
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