Structure Database (LMSD)

Common Name
3,5,5-trimethyl-hexanoic acid
Systematic Name
3,5,5-trimethyl-hexanoic acid
Synonyms
LM ID
LMFA01020153
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
FA 9:0
Status
Active
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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)
OILUAKBAMVLXGF-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-7(5-8(10)11)6-9(2,3)4/h7H,5-6H2,1-4H3,(H,10,11)
SMILES (Click to copy)
C(C)(C)(C)CC(C)CC(=O)O

References

Other Databases

CHEBI ID
179890
LIPIDBANK ID
DFA7121
PubChem CID
90960

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.53
Molar Refractivity 45.49

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Created at
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Updated at
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