Structure database (LMSD)

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LM IDLMFA07010976
Common NameNeryl propionate
Systematic Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate
Synonyms-
Exact Mass
210.1620 (neutral)    Calculate m/z:
FormulaC13H22O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassShort fatty esters [FA0710]
Alternative ClassesUnsaturated fatty acids[FA0103], Branched fatty acids[FA0102]
AbbrevSFE 13:2
PubChem CID5365982
HMDB IDHMDB0038258
CHEBI ID174072
InChIKeyBYCHQEILESTMQU-XFXZXTDPSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-
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SMILES
C/C(=C\CC/C(=C\COC(CC)=O)/C)/C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings0Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
243.12Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.92Molar
Refractivity
64.16