Structure Database (LMSD)

O O
Common Name
Nonyl isovalerate
Systematic Name
nonyl 3-methylbutanoate
Synonyms
LM ID
LMFA07010977
Formula
C14H28O2
Exact Mass
Calculate m/z
228.20893
Sum Composition
WE 14:0
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]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
JHKZVDVMXZGMOX-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-11-16-14(15)12-13(2)3/h13H,4-12H2,1-3H3
SMILES (Click to copy)
CC(CC(OCCCCCCCCC)=O)C

References

Other Databases

HMDB ID
HMDB0038034
CHEBI ID
179776
PubChem CID
5463914

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 265.70
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.61
Molar Refractivity 68.90

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Created at
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Updated at
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