Structure Database (LMSD)

Common Name
9-methoxy-heptadecanoic acid
Systematic Name
9-methoxy-heptadecanoic acid
Synonyms
LM ID
LMFA01080014
Formula
C18H36O3
Exact Mass
Calculate m/z
300.266445
Sum Composition
FA 18:0;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Methoxy fatty acids [FA0108]

String Representations

InChiKey (Click to copy)
OJVARKQKLHOOKH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H36O3/c1-3-4-5-6-8-11-14-17(21-2)15-12-9-7-10-13-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
SMILES (Click to copy)
C(CCCCCCCC(OC)CCCCCCCC)(=O)O

Other Databases

CHEBI ID
190113
PubChem CID
15389270

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 16
Van der Waals Molecular Volume 343.69
Topological Polar Surface Area 46.53
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.85
Molar Refractivity 89.26

Admin

Created at
-
Updated at
-