Structure Database (LMSD)

OH O
Common Name
4,4-dimethyl valeric acid
Systematic Name
4,4-dimethyl-pentanoic acid
Synonyms
LM ID
LMFA01020144
Formula
Exact Mass
Calculate m/z
130.09938
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
HMMSZUQCCUWXRA-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
SMILES (Click to copy)
CC(C)(C)CCC(=O)O

References

Other Databases

CHEBI ID
LIPIDBANK ID
DFA7112
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 144.60
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.90
Molar Refractivity 36.32

Admin

Created at
-
Updated at
-