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Butoctamide Hydrogen Succinate

CAT: 0572-TRC-B328300-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-B328300-1GSize:1 g
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CAS Number
32838-28-1
Synonyms
Butoctamide Hydrogen Succinate
Hazard Statement
No Data Available
Smiles
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
Molecular Formula
C16 H29 N O5
Molecular Weight
315.405
InChI
InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
Additionnal Information
IUPAC name: 4-[4-(2-ethylhexylamino)-4-oxobutan-2-yl]oxy-4-oxobutanoic acid
Shipping Conditions
Room Temperature

Chemical Information

1-(3-((2-Ethylhexyl)amino)-1-methyl-3-oxopropyl) butanedioate

Butoctamide hydrogen succinate is a hemisuccinate, a secondary carboxamide and a dicarboxylic acid monoester.

CAS Number32838-28-1
PubChem CID2486
IUPAC Name4-[4-(2-ethylhexylamino)-4-oxobutan-2-yl]oxy-4-oxobutanoic acid
Molecular FormulaC16H29NO5
Molecular Weight315.40
XLogP2.4
Topological Polar Surface Area92.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Heavy Atom Count22
Formal Charge0
Complexity356
SMILES
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
InChI
InChI=1S/C16H29NO5/c1-4-6-7-13(5-2)11-17-14(18)10-12(3)22-16(21)9-8-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKey
CQONVBIGUJWUFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3-((2-Ethylhexyl)amino)-1-methyl-3-oxopropyl) butanedioate
CAS: 32838-28-1
CID: 2486
Formula: C16H29NO5
MW: 315.40
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.40
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count13
Exact Mass315.20457303
Monoisotopic Mass315.20457303
Topological Polar Surface Area92.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity356
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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