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88376-88-9 | 6-Hepten-2-ynoic acid, 5-hydroxy-6-methyl-, methyl ester
CAS No: 88376-88-9 Catalog No: AG004FRS MDL No:
Product Description
Catalog Number:
AG004FRS
Chemical Name:
6-Hepten-2-ynoic acid, 5-hydroxy-6-methyl-, methyl ester
CAS Number:
88376-88-9
Molecular Formula:
C9H12O3
Molecular Weight:
168.1898
IUPAC Name:
methyl 5-hydroxy-6-methylhept-6-en-2-ynoate
InChI:
InChI=1S/C9H12O3/c1-7(2)8(10)5-4-6-9(11)12-3/h8,10H,1,5H2,2-3H3
InChI Key:
VYAQWWHPFSOTTH-UHFFFAOYSA-N
SMILES:
COC(=O)C#CCC(C(=C)C)O
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.079g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
168.192g/mol
Monoisotopic Mass:
168.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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