Structure Database (LMSD)

O O
Common Name
Isopropyl nonanoate
Systematic Name
propan-2-yl nonanoate
Synonyms
LM ID
LMFA07010923
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)
DVFZGWDMFKTMFQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H24O2/c1-4-5-6-7-8-9-10-12(13)14-11(2)3/h11H,4-10H2,1-3H3
SMILES (Click to copy)
O=C(OC(C)C)CCCCCCCC

References

Other Databases

HMDB ID
HMDB0034128
CHEBI ID
179747
PubChem CID
119911

Calculated Physicochemical Properties

Heavy Atoms 14
Rings 0
Aromatic Rings 0
Rotatable Bonds 9
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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Created at
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Updated at
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