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6778-33-2 | delta-Valerobetaine
CAS No: 6778-33-2 Catalog No: AG01FHH5 MDL No:
Product Description
Catalog Number:
AG01FHH5
Chemical Name:
delta-Valerobetaine
CAS Number:
6778-33-2
Molecular Formula:
C8H17NO2
Molecular Weight:
159.2261
IUPAC Name:
5-(trimethylazaniumyl)pentanoate
InChI:
InChI=1S/C8H17NO2/c1-9(2,3)7-5-4-6-8(10)11/h4-7H2,1-3H3
InChI Key:
CDLVFVFTRQPQFU-UHFFFAOYSA-N
SMILES:
[O-]C(=O)CCCC[N+](C)(C)C
UNII:
725A8L267W
Properties
Complexity:
121
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
159.126g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
159.229g/mol
Monoisotopic Mass:
159.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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