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100046-96-6 | Butanedioic acid, [(4-methylphenyl)methylene]-, dimethyl ester, (2E)- (9CI)
CAS No: 100046-96-6 Catalog No: AG0000NO MDL No:
Product Description
Catalog Number:
AG0000NO
Chemical Name:
Butanedioic acid, [(4-methylphenyl)methylene]-, dimethyl ester, (2E)- (9CI)
CAS Number:
100046-96-6
Molecular Formula:
C14H16O4
Molecular Weight:
248.2744
IUPAC Name:
dimethyl 2-[(4-methylphenyl)methylidene]butanedioate
InChI:
InChI=1S/C14H16O4/c1-10-4-6-11(7-5-10)8-12(14(16)18-3)9-13(15)17-2/h4-8H,9H2,1-3H3
InChI Key:
GNVKZHPTPKBSNV-UHFFFAOYSA-N
SMILES:
COC(=O)/C(=C/c1ccc(cc1)C)/CC(=O)OC
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.105g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.278g/mol
Monoisotopic Mass:
248.105g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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