Structure Database (LMSD)

O O
Common Name
Isopentyl isopentanoate
Systematic Name
3-methylbutyl 3-methylbutanoate
Synonyms
LM ID
LMFA07010919
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
WE 10:0
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)
XINCECQTMHSORG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
SMILES (Click to copy)
CC(CC(OCCC(C)C)=O)C

References

Other Databases

KEGG ID
C12289
HMDB ID
HMDB0030029
CHEBI ID
31727
PubChem CID
12613

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 196.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.91
Molar Refractivity 50.36

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Created at
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Updated at
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