Structure Database (LMSD)

Common Name
Cyclohexyl 3-methylbutanoate
Systematic Name
cyclohexyl 3-methylbutanoate
Synonyms
LM ID
LMFA07010823
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
WE 11:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
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Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
SQPOKBBCNZIWFI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-9(2)8-11(12)13-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3
SMILES (Click to copy)
O=C(OC1CCCCC1)CC(C)C

Other Databases

HMDB ID
HMDB0034428
CHEBI ID
171833
PubChem CID
287439

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 1
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 201.44
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.19
Molar Refractivity 52.93

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Created at
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Updated at
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