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116384-94-2 | Hexanedioic acid, 3-methyl-3-(4-methylphenyl)-, dimethyl ester, (S)- (9CI)
CAS No: 116384-94-2 Catalog No: AG000CD5 MDL No:
Product Description
Catalog Number:
AG000CD5
Chemical Name:
Hexanedioic acid, 3-methyl-3-(4-methylphenyl)-, dimethyl ester, (S)- (9CI)
CAS Number:
116384-94-2
Molecular Formula:
C16H22O4
Molecular Weight:
278.3435
IUPAC Name:
dimethyl 3-methyl-3-(4-methylphenyl)hexanedioate
InChI:
InChI=1S/C16H22O4/c1-12-5-7-13(8-6-12)16(2,11-15(18)20-4)10-9-14(17)19-3/h5-8H,9-11H2,1-4H3
InChI Key:
GEZDGMDACXHOES-UHFFFAOYSA-N
SMILES:
COC(=O)C[C@@](c1ccc(cc1)C)(CCC(=O)OC)C
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.152g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.348g/mol
Monoisotopic Mass:
278.152g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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