Structure Database (LMSD)

OH O
Common Name
7:0(6Me,6Me)
Systematic Name
6,6-dimethyl-hexanoic acid
Synonyms
LM ID
LMFA01020345
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
FA 9:0
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]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
AAOISIQFPPAFQO-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3,(H,10,11)
SMILES (Click to copy)
C(CCCCC(C)(C)C)(=O)O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Ephydatia syriaca (#1191330)
Demospongiae (#6042)
Lipid compounds of freshwater sponges: family Spongillidae, class Demospongiae.,
Chem Phys Lipids, 2003
Pubmed ID: 12691847

Other Databases

CHEBI ID
179894
PubChem CID
6453798

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.68
Molar Refractivity 45.56

Admin

Created at
-
Updated at
-