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163955-59-7 | Retinoic acid, 4-oxo-, methyl ester, 9-cis- (9CI)
CAS No: 163955-59-7 Catalog No: AG001UK5 MDL No:
Product Description
Catalog Number:
AG001UK5
Chemical Name:
Retinoic acid, 4-oxo-, methyl ester, 9-cis- (9CI)
CAS Number:
163955-59-7
Molecular Formula:
C21H28O3
Molecular Weight:
328.4452
IUPAC Name:
methyl (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoate
InChI:
InChI=1S/C21H28O3/c1-15(8-7-9-16(2)14-20(23)24-6)10-11-18-17(3)19(22)12-13-21(18,4)5/h7-11,14H,12-13H2,1-6H3/b9-7+,11-10+,15-8-,16-14+
InChI Key:
VTSFDGSDUILKPM-WNACIYAKSA-N
SMILES:
COC(=O)/C=C(/C=C/C=C(\C=CC1=C(C)C(=O)CCC1(C)C)/C)\C
Properties
Complexity:
653
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
4
Exact Mass:
328.204g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
328.452g/mol
Monoisotopic Mass:
328.204g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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