Structure Database (LMSD)

Common Name
3-methyl-nonanoic acid
Systematic Name
3-methyl-nonanoic acid
Synonyms
LM ID
LMFA01020154
Formula
C10H20O2
Exact Mass
Calculate m/z
172.14633
Sum Composition
FA 10:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
ZDIXEQISPGRDEB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H20O2/c1-3-4-5-6-7-9(2)8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
SMILES (Click to copy)
C(CCCCC(C)CC(=O)O)C

Other Databases

CHEBI ID
165363
LIPIDBANK ID
DFA7122
PubChem CID
232569

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 196.50
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 3.07
Molar Refractivity 50.18

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Created at
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Updated at
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