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Hexylitaconic acid

CAT: 0013-GTR19229603-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19229603-02Size:2 mg
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Description
Hexylitaconic acid (CAS 94513-51-6) is a small molecule utilized in life science research. It has been investigated in vitro for its potential biological activities, including studies on enzyme inhibition relevant to metabolic and inflammatory pathways.
CAS Number
111430-51-4
Smiles
O=C (O) C (=C) C (C (=O) O) CCCCCC
Molecular Formula
C11H18O4
Molecular Weight
214.26
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Heptylidenebutanedioic acid

2-Heptylidenebutanedioic acid has been reported in Penicillium restrictum, Aspergillus niger, and other organisms with data available.

CAS Number111430-51-4
PubChem CID54355103
IUPAC Name2-heptylidenebutanedioic acid
Molecular FormulaC11H18O4
Molecular Weight214.26
XLogP2.7
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count15
Formal Charge0
Complexity243
SMILES
CCCCCCC=C(CC(=O)O)C(=O)O
InChI
InChI=1S/C11H18O4/c1-2-3-4-5-6-7-9(11(14)15)8-10(12)13/h7H,2-6,8H2,1H3,(H,12,13)(H,14,15)
InChIKey
UIOKWKMSXOTETD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Heptylidenebutanedioic acid
CAS: 111430-51-4
CID: 54355103
Formula: C11H18O4
MW: 214.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight214.26
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass214.12050905
Monoisotopic Mass214.12050905
Topological Polar Surface Area74.6 Ų
Heavy Atom Count15
Formal Charge0
Complexity243
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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