Structure Database (LMSD)

Common Name
2-isopropyl-hexanoic acid
Systematic Name
2-isopropyl-hexanoic acid
Synonyms
LM ID
LMFA01020152
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)
GNAKABFIXDKLCV-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-4-5-6-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)
SMILES (Click to copy)
CCCCC(C(C)C)C(=O)O

Other Databases

CHEBI ID
179889
LIPIDBANK ID
DFA7120
PubChem CID
5282684

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 2.53
Molar Refractivity 45.49

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Created at
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Updated at
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