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121521-75-3 | 4-Heptynoic acid, 2-methyl-, ethyl ester, (2S)-
CAS No: 121521-75-3 Catalog No: AG00158L MDL No:
Product Description
Catalog Number:
AG00158L
Chemical Name:
4-Heptynoic acid, 2-methyl-, ethyl ester, (2S)-
CAS Number:
121521-75-3
Molecular Formula:
C10H16O2
Molecular Weight:
168.2328
IUPAC Name:
ethyl (2S)-2-methylhept-4-ynoate
InChI:
InChI=1S/C10H16O2/c1-4-6-7-8-9(3)10(11)12-5-2/h9H,4-5,8H2,1-3H3/t9-/m0/s1
InChI Key:
OUOUWBWADJGCBT-VIFPVBQESA-N
SMILES:
CCC#CC[C@@H](C(=O)OCC)C
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
168.115g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.236g/mol
Monoisotopic Mass:
168.115g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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