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146728-48-5 | 4-Cyclohexene-1,3-diol, 5-ethynyl-4-methyl-, (1S,3R)-
CAS No: 146728-48-5 Catalog No: AG001E9L MDL No:
Product Description
Catalog Number:
AG001E9L
Chemical Name:
4-Cyclohexene-1,3-diol, 5-ethynyl-4-methyl-, (1S,3R)-
CAS Number:
146728-48-5
Molecular Formula:
C9H12O2
Molecular Weight:
152.1904
IUPAC Name:
(1S,3R)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol
InChI:
InChI=1S/C9H12O2/c1-3-7-4-8(10)5-9(11)6(7)2/h1,8-11H,4-5H2,2H3/t8-,9+/m0/s1
InChI Key:
YTQXBFPIJJRLRZ-DTWKUNHWSA-N
SMILES:
C#CC1=C(C)[C@@H](C[C@H](C1)O)O
Properties
Complexity:
231
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
152.084g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
152.193g/mol
Monoisotopic Mass:
152.084g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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