Structure database (LMSD)

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LM IDLMFA01020112
Common Name3-isopropyl acrylic acid
Systematic Name4-methyl-2E-pentenoic acid
Synonyms-
Exact Mass
114.0681 (neutral)    Calculate m/z:
FormulaC6H10O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassBranched fatty acids [FA0102]
Alternative ClassesUnsaturated fatty acids[FA0103]
AbbrevFA 6:1
LIPIDBANK IDDFA7080
PubChem CID642039
InChIKeyQAOXMQCWUWZZNC-ONEGZZNKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)/b4-3+
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SMILES
CC(C)/C=C/C(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms8Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
124.66Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP1.28Molar
Refractivity
31.61