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2-Acetamidohex-5-ynoic Acid

CAT: 0572-TRC-A313491-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A313491-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
914367-68-3
Hazard Statement
No Data Available
Smiles
CC(=O)NC(CCC#C)C(=O)O
Molecular Formula
C8 H11 N O3
Molecular Weight
169.178
InChI
InChI=1S/C8H11NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h1,7H,4-5H2,2H3,(H,9,10)(H,11,12)
Additionnal Information
IUPAC name: 2-acetamidohex-5-ynoic acid
Shipping Conditions
Room Temperature

Chemical Information

2-Acetamidohex-5-ynoic acid
CAS Number914367-68-3
PubChem CID16089402
IUPAC Name2-acetamidohex-5-ynoic acid
Molecular FormulaC8H11NO3
Molecular Weight169.18
XLogP0.1
Topological Polar Surface Area66.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count12
Formal Charge0
Complexity226
SMILES
CC(=O)NC(CCC#C)C(=O)O
InChI
InChI=1S/C8H11NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h1,7H,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKey
IFHYXPYZVZLDKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Acetamidohex-5-ynoic acid
CAS: 914367-68-3
CID: 16089402
Formula: C8H11NO3
MW: 169.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight169.18
XLogP30.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass169.07389321
Monoisotopic Mass169.07389321
Topological Polar Surface Area66.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity226
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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