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113849-17-5 | 5,8-Nonadienoic acid, 9-(4-chlorophenyl)-7,7-dimethyl-, methyl ester, (E,Z)- (9CI)
CAS No: 113849-17-5 Catalog No: AG0009WC MDL No:
Product Description
Catalog Number:
AG0009WC
Chemical Name:
5,8-Nonadienoic acid, 9-(4-chlorophenyl)-7,7-dimethyl-, methyl ester, (E,Z)- (9CI)
CAS Number:
113849-17-5
Molecular Formula:
C18H23ClO2
Molecular Weight:
306.8270
IUPAC Name:
methyl 9-(4-chlorophenyl)-7,7-dimethylnona-5,8-dienoate
InChI:
InChI=1S/C18H23ClO2/c1-18(2,13-6-4-5-7-17(20)21-3)14-12-15-8-10-16(19)11-9-15/h6,8-14H,4-5,7H2,1-3H3
InChI Key:
ZNVHPMIFDSVQMB-UHFFFAOYSA-N
SMILES:
COC(=O)CCC/C=C/C(/C=C\c1ccc(cc1)Cl)(C)C
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.139g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
306.83g/mol
Monoisotopic Mass:
306.139g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
5.4
Literature
| Title | Journal |
|---|---|
| Dissecting the structural determinants of the stability of cholesterol oxidase containing covalently bound flavin. | The Journal of biological chemistry 20050617 |
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