Structure Database (LMSD)

OH O
Common Name
Nerolic acid
Systematic Name
3,7-dimethyl-2Z,6-octadienoic acid
Synonyms
LM ID
LMFA01030440
Formula
C10H16O2
Exact Mass
Calculate m/z
168.11503
Sum Composition
FA 10:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
ZHYZQXUYZJNEHD-CLFYSBASSA-N
InChi (Click to copy)
InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-
SMILES (Click to copy)
C(/C=C(/C)\CC/C=C(\C)/C)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Apis mellifera (#7460)
Insecta (#50557)
Identification of Nerolic and Geranic Acids in the Nassanoff Pheromone of the Honey Bee,
Nature, 1964

Other Databases

Wikipedia
Nerolic_acid
PubChem CID
5312583

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 191.22
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.76
Molar Refractivity 50.06

Admin

Created at
-
Updated at
12th Feb 2021