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140472-20-4 | 4,6-Nonadien-8-ynoic acid, 3-hydroxy-3,7-dimethyl-, ethyl ester, (E,E)- (9CI)
CAS No: 140472-20-4 Catalog No: AG001CIC MDL No:
Product Description
Catalog Number:
AG001CIC
Chemical Name:
4,6-Nonadien-8-ynoic acid, 3-hydroxy-3,7-dimethyl-, ethyl ester, (E,E)- (9CI)
CAS Number:
140472-20-4
Molecular Formula:
C13H18O3
Molecular Weight:
222.2802
IUPAC Name:
ethyl 3-hydroxy-3,7-dimethylnona-4,6-dien-8-ynoate
InChI:
InChI=1S/C13H18O3/c1-5-11(3)8-7-9-13(4,15)10-12(14)16-6-2/h1,7-9,15H,6,10H2,2-4H3
InChI Key:
GKXOYJKKCHCUNE-UHFFFAOYSA-N
SMILES:
CC(/C=C/C=C(/C#C)\C)(CC(=O)OCC)O
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.284g/mol
Monoisotopic Mass:
222.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
XLogP3:
2
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