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100315-85-3 | 4-Octenedioic acid, 2,7-dimethyl-, 1,8-dimethyl ester
CAS No: 100315-85-3 Catalog No: AG0001LK MDL No:
Product Description
Catalog Number:
AG0001LK
Chemical Name:
4-Octenedioic acid, 2,7-dimethyl-, 1,8-dimethyl ester
CAS Number:
100315-85-3
Molecular Formula:
C12H20O4
Molecular Weight:
228.2848
IUPAC Name:
dimethyl 2,7-dimethyloct-4-enedioate
InChI:
InChI=1S/C12H20O4/c1-9(11(13)15-3)7-5-6-8-10(2)12(14)16-4/h5-6,9-10H,7-8H2,1-4H3
InChI Key:
BVURTTHGMDWYFM-UHFFFAOYSA-N
SMILES:
COC(=O)C(CC=CCC(C(=O)OC)C)C
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.136g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.288g/mol
Monoisotopic Mass:
228.136g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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