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827628-71-7 | 2-Butenedioic acid, 2-octyl-, (2E)-
CAS No: 827628-71-7 Catalog No: AG0056K7 MDL No:
Product Description
Catalog Number:
AG0056K7
Chemical Name:
2-Butenedioic acid, 2-octyl-, (2E)-
CAS Number:
827628-71-7
Molecular Formula:
C12H20O4
Molecular Weight:
228.2848
IUPAC Name:
(E)-2-octylbut-2-enedioic acid
InChI:
InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h9H,2-8H2,1H3,(H,13,14)(H,15,16)/b10-9+
InChI Key:
SSIFEUOSIIPSND-MDZDMXLPSA-N
SMILES:
CCCCCCCC/C(=C\C(=O)O)/C(=O)O
Properties
Complexity:
256
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
228.136g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
228.288g/mol
Monoisotopic Mass:
228.136g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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