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137044-45-2 | 4-Tridecenedioic acid, 2-hexyl-, dimethyl ester, (Z)- (9CI)
CAS No: 137044-45-2 Catalog No: AG0012RU MDL No:
Product Description
Catalog Number:
AG0012RU
Chemical Name:
4-Tridecenedioic acid, 2-hexyl-, dimethyl ester, (Z)- (9CI)
CAS Number:
137044-45-2
Molecular Formula:
C21H38O4
Molecular Weight:
354.5240
IUPAC Name:
dimethyl 2-hexyltridec-4-enedioate
InChI:
InChI=1S/C21H38O4/c1-4-5-6-13-16-19(21(23)25-3)17-14-11-9-7-8-10-12-15-18-20(22)24-2/h11,14,19H,4-10,12-13,15-18H2,1-3H3
InChI Key:
PESNTCIOJMFWLP-UHFFFAOYSA-N
SMILES:
CCCCCCC(C(=O)OC)C/C=C\CCCCCCCC(=O)OC
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.277g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
354.531g/mol
Monoisotopic Mass:
354.277g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
6.7
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