Structure Database (LMSD)

Common Name
3-methyl-octanoic acid
Systematic Name
3-methyl-octanoic acid
Synonyms
LM ID
LMFA01020243
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
FA 9:0
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)
YKSWLQPMYFCNBG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
SMILES (Click to copy)
C(CC(C)CCCCC)(=O)O

Other Databases

LIPIDAT ID
5269
CHEBI ID
179891
PubChem CID
5312327

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
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

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Created at
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Updated at
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