Structure database (LMSD)

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LM IDLMFA07010759
Common Name3-Methylbutyl dodecanoate
Systematic Name3-methylbutyl dodecanoate
Synonyms-
Exact Mass
270.2559 (neutral)    Calculate m/z:
FormulaC17H34O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesBranched fatty acids[FA0102]
AbbrevWE 17:0
PubChem CID61386
HMDB IDHMDB0037372
CHEBI ID87343
InChIKeyFVKRIDSRWFEQME-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
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
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SMILES
CC(C)CCOC(CCCCCCCCCCC)=O
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms19Rings0Aromatic Rings0Rotatable Bonds14
 van der Waals
Molecular Volume
317.60Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP5.78Molar
Refractivity
82.75