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116627-76-0 | 3-Pyridinecarboxylic acid, 6-[4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-yn-1-yl]-
CAS No: 116627-76-0 Catalog No: AG000CW7 MDL No:
Product Description
Catalog Number:
AG000CW7
Chemical Name:
3-Pyridinecarboxylic acid, 6-[4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3-buten-1-yn-1-yl]-
CAS Number:
116627-76-0
Molecular Formula:
C19H21NO2
Molecular Weight:
295.3755
IUPAC Name:
6-[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]pyridine-3-carboxylic acid
InChI:
InChI=1S/C19H21NO2/c1-14-7-6-12-19(2,3)17(14)9-5-4-8-16-11-10-15(13-20-16)18(21)22/h5,9-11,13H,6-7,12H2,1-3H3,(H,21,22)
InChI Key:
DSQMLDQMOIVLSY-UHFFFAOYSA-N
SMILES:
CC1=C(C=CC#Cc2ccc(cn2)C(=O)O)C(CCC1)(C)C
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
295.157g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
295.382g/mol
Monoisotopic Mass:
295.157g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4
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