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4-cis-Decenoylcarnitine

CAT: 0572-TRC-D225640-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D225640-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1256380-16-1
Synonyms
(2R)-3-Carboxy-N,N,N-trimethyl-2-[[(4Z)-1-oxo-4-decen-1-yl]oxy]-1-propanaminium Inner Salt
Hazard Statement
Not a hazardous substance according to GHS.
Purity
>95% (HPLC)
Smiles
CCCCC\C=C/CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
Molecular Formula
C17 H31 N O4
Molecular Weight
313.43
InChI
InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/b10-9-/t15-/m1/s1
Additionnal Information
IUPAC name: (3R)-3-[(Z)-dec-4-enoyl]oxy-4-(trimethylammonio)butanoate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-cis-Decenoylcarnitine
CAS Number1256380-16-1
PubChem CID156960897
IUPAC Name(3R)-3-[(Z)-dec-4-enoyl]oxy-4-(trimethylazaniumyl)butanoate
Molecular FormulaC17H31NO4
Molecular Weight313.4
XLogP3.7
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Heavy Atom Count22
Formal Charge0
Complexity353
SMILES
CCCCC/C=C\CCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChI
InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h9-10,15H,5-8,11-14H2,1-4H3/b10-9-/t15-/m1/s1
InChIKey
OQWOHRPOYAVIOK-FJVVXJACSA-N
Chemical Structure
2D Structure
2D structure of 4-cis-Decenoylcarnitine
CAS: 1256380-16-1
CID: 156960897
Formula: C17H31NO4
MW: 313.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight313.4
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count12
Exact Mass313.22530847
Monoisotopic Mass313.22530847
Topological Polar Surface Area66.4 Ų
Heavy Atom Count22
Formal Charge0
Complexity353
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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