Structure Database (LMSD)

Common Name
3-Methylbutyl dodecanoate
Systematic Name
3-methylbutyl dodecanoate
Synonyms
LM ID
LMFA07010759
Formula
C17H34O2
Exact Mass
Calculate m/z
270.25588
Sum Composition
WE 17:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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)
FVKRIDSRWFEQME-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C17H34O2/c1-4-5-6-7-8-9-10-11-12-13-17(18)19-15-14-16(2)3/h16H,4-15H2,1-3H3
SMILES (Click to copy)
CC(C)CCOC(CCCCCCCCCCC)=O

Other Databases

HMDB ID
HMDB0037372
CHEBI ID
87343
PubChem CID
61386

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 317.60
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.78
Molar Refractivity 82.75

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Updated at
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