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80220-98-0 | 4,6-Octadien-2-ynoic acid
CAS No: 80220-98-0 Catalog No: AG005CA8 MDL No:
Product Description
Catalog Number:
AG005CA8
Chemical Name:
4,6-Octadien-2-ynoic acid
CAS Number:
80220-98-0
Molecular Formula:
C8H8O2
Molecular Weight:
136.1479
IUPAC Name:
octa-4,6-dien-2-ynoic acid
InChI:
InChI=1S/C8H8O2/c1-2-3-4-5-6-7-8(9)10/h2-5H,1H3,(H,9,10)
InChI Key:
PJRMJAZVZNKHPJ-UHFFFAOYSA-N
SMILES:
CC=CC=CC#CC(=O)O
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
136.052g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
136.15g/mol
Monoisotopic Mass:
136.052g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
2.1
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