Structure Database (LMSD)

Common Name
4-propionyl butyric acid
Systematic Name
5-oxo-heptanoic acid
Synonyms
LM ID
LMFA01060014
Formula
Exact Mass
Calculate m/z
144.078645
Sum Composition
Status
Active

Classification

String Representations

InChiKey (Click to copy)
PHADZMIQVBXNAW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C7H12O3/c1-2-6(8)4-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
SMILES (Click to copy)
C(=O)(CC)CCCC(=O)O

Other Databases

CHEBI ID
LIPIDBANK ID
DFA0398
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 150.75
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 1.22
Molar Refractivity 36.78

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Created at
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Updated at
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