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80220-85-5 | 4-Penten-2-ynoic acid, 4-methyl-, ethyl ester
CAS No: 80220-85-5 Catalog No: AG005CAC MDL No:
Product Description
Catalog Number:
AG005CAC
Chemical Name:
4-Penten-2-ynoic acid, 4-methyl-, ethyl ester
CAS Number:
80220-85-5
Molecular Formula:
C8H10O2
Molecular Weight:
138.1638
IUPAC Name:
ethyl 4-methylpent-4-en-2-ynoate
InChI:
InChI=1S/C8H10O2/c1-4-10-8(9)6-5-7(2)3/h2,4H2,1,3H3
InChI Key:
XCJFEQBPKMOFTB-UHFFFAOYSA-N
SMILES:
CCOC(=O)C#CC(=C)C
Properties
Complexity:
202
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
138.068g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
138.166g/mol
Monoisotopic Mass:
138.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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