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844487-64-5 | Butanedioic acid, octyl-, compd. with 2-aminoethanol (1:1)
CAS No: 844487-64-5 Catalog No: AG004WPJ MDL No:
Product Description
Catalog Number:
AG004WPJ
Chemical Name:
Butanedioic acid, octyl-, compd. with 2-aminoethanol (1:1)
CAS Number:
844487-64-5
Molecular Formula:
C14H29NO5
Molecular Weight:
291.3838
IUPAC Name:
2-aminoethanol;2-octylbutanedioic acid
InChI:
InChI=1S/C12H22O4.C2H7NO/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14;3-1-2-4/h10H,2-9H2,1H3,(H,13,14)(H,15,16);4H,1-3H2
InChI Key:
KBAODMCRZCPHDK-UHFFFAOYSA-N
SMILES:
CCCCCCCCC(C(=O)O)CC(=O)O.OCCN
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.205g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
291.388g/mol
Monoisotopic Mass:
291.205g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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