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87729-18-8 | 3-Cyclobutene-1,2-dicarboxylic acid, 1-butyl ester, cis-
CAS No: 87729-18-8 Catalog No: AG004GAZ MDL No:
Product Description
Catalog Number:
AG004GAZ
Chemical Name:
3-Cyclobutene-1,2-dicarboxylic acid, 1-butyl ester, cis-
CAS Number:
87729-18-8
Molecular Formula:
C10H13O4-
Molecular Weight:
197.2078
IUPAC Name:
(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate
InChI:
InChI=1S/C10H14O4/c1-2-3-6-14-10(13)8-5-4-7(8)9(11)12/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)/p-1/t7-,8+/m0/s1
InChI Key:
LFOWZSCNCUPBRS-JGVFFNPUSA-M
SMILES:
[O-]C(=O)[C@H]1C=C[C@H]1C(=O)OCCCC
Properties
Complexity:
251
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
197.081g/mol
Formal Charge:
-1
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
197.21g/mol
Monoisotopic Mass:
197.081g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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